REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ok4_1_D DATA FIRST_RESID 3 DATA SEQUENCE NLTEKFLRIF ARRGKSIILA YDHGIEHGPA DFMDNPDSAD PEYILRLARD DATA SEQUENCE AGFDGVVFQR GIAEKYYDGS VPLILKLNGK TTLYNGEPVS VANCSVEEAV DATA SEQUENCE SLGASAVGYT IYPGSGFEWK MFEELARIKR DAVKFDLPLV VWSYPRGGKV DATA SEQUENCE VNETAPEIVA YAARIALELG ADAMKIKYTG DPKTFSWAVK VAGKVPVLMS DATA SEQUENCE GGPKTKTEED FLKQVEGVLE AGALGIAVGR NVWQRRDALK FARALAELVY DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.543 175.510 0.055 0.000 1.280 3 N CA 0.000 53.070 53.050 0.034 0.000 0.885 3 N CB 0.000 38.506 38.487 0.031 0.000 1.341 4 L N 1.019 122.277 121.223 0.057 0.000 2.313 4 L HA 0.028 4.368 4.340 0.001 0.000 0.214 4 L C 1.937 178.883 176.870 0.125 0.000 1.119 4 L CA 0.940 55.834 54.840 0.089 0.000 0.809 4 L CB -0.093 42.011 42.059 0.075 0.000 0.933 4 L HN 0.452 nan 8.230 nan 0.000 0.449 5 T N -0.402 114.205 114.554 0.088 0.000 2.746 5 T HA -0.198 4.152 4.350 0.001 0.000 0.267 5 T C 1.724 176.530 174.700 0.177 0.000 1.039 5 T CA 1.409 63.575 62.100 0.112 0.000 1.142 5 T CB -0.075 68.819 68.868 0.045 0.000 0.866 5 T HN 0.386 nan 8.240 nan 0.000 0.444 6 E N 0.552 120.824 120.200 0.119 0.000 2.106 6 E HA -0.115 4.235 4.350 0.001 0.000 0.192 6 E C 2.273 178.942 176.600 0.116 0.000 0.984 6 E CA 0.861 57.324 56.400 0.104 0.000 0.806 6 E CB -0.064 29.674 29.700 0.064 0.000 0.750 6 E HN 0.391 nan 8.360 nan 0.000 0.458 7 K N 0.507 120.984 120.400 0.128 0.000 2.057 7 K HA -0.195 4.125 4.320 0.001 0.000 0.207 7 K C 1.990 178.701 176.600 0.186 0.000 1.049 7 K CA 1.185 57.549 56.287 0.128 0.000 0.931 7 K CB -0.220 32.356 32.500 0.128 0.000 0.714 7 K HN 0.039 nan 8.250 nan 0.000 0.440 8 F N 1.641 121.675 119.950 0.141 0.000 2.095 8 F HA -0.201 4.326 4.527 0.001 0.000 0.298 8 F C 1.661 177.606 175.800 0.241 0.000 1.104 8 F CA 1.549 59.694 58.000 0.241 0.000 1.232 8 F CB -0.190 38.895 39.000 0.142 0.000 0.987 8 F HN -0.018 nan 8.300 nan 0.000 0.475 9 L N -0.179 121.178 121.223 0.223 0.000 2.083 9 L HA -0.198 4.142 4.340 0.001 0.000 0.209 9 L C 2.681 179.548 176.870 -0.004 0.000 1.083 9 L CA 1.509 56.411 54.840 0.103 0.000 0.752 9 L CB -0.686 41.460 42.059 0.145 0.000 0.899 9 L HN 0.114 nan 8.230 nan 0.000 0.433 10 R N 0.501 121.000 120.500 -0.000 0.000 2.081 10 R HA -0.131 4.209 4.340 0.001 0.000 0.235 10 R C 2.214 178.443 176.300 -0.118 0.000 1.131 10 R CA 1.449 57.526 56.100 -0.040 0.000 0.960 10 R CB -0.071 30.220 30.300 -0.015 0.000 0.856 10 R HN 0.308 nan 8.270 nan 0.000 0.436 11 I N -1.084 119.371 120.570 -0.192 0.000 2.494 11 I HA -0.113 4.058 4.170 0.001 0.000 0.250 11 I C 0.978 176.746 176.117 -0.581 0.000 1.112 11 I CA 0.843 61.896 61.300 -0.411 0.000 1.438 11 I CB 0.113 37.790 38.000 -0.539 0.000 1.111 11 I HN 0.083 nan 8.210 nan 0.000 0.431 12 F N 0.279 119.994 119.950 -0.391 0.000 2.695 12 F HA 0.395 4.923 4.527 0.001 0.000 0.303 12 F C 1.098 176.738 175.800 -0.266 0.000 1.091 12 F CA -0.007 57.734 58.000 -0.433 0.000 1.300 12 F CB 0.401 38.850 39.000 -0.919 0.000 1.071 12 F HN -0.085 nan 8.300 nan 0.000 0.578 13 A N 0.349 123.132 122.820 -0.062 0.000 2.958 13 A HA 0.260 4.580 4.320 0.001 0.000 0.214 13 A C 1.556 179.142 177.584 0.005 0.000 0.902 13 A CA -0.554 51.497 52.037 0.023 0.000 1.136 13 A CB -0.431 18.607 19.000 0.063 0.000 1.250 13 A HN 0.325 nan 8.150 nan 0.000 0.497 14 R N -0.207 120.267 120.500 -0.043 0.000 2.152 14 R HA -0.047 4.294 4.340 0.001 0.000 0.232 14 R C 1.113 177.391 176.300 -0.037 0.000 1.117 14 R CA 1.552 57.621 56.100 -0.052 0.000 0.981 14 R CB -0.241 30.007 30.300 -0.087 0.000 0.870 14 R HN 0.364 nan 8.270 nan 0.000 0.451 15 R N -0.060 120.420 120.500 -0.034 0.000 2.310 15 R HA 0.141 4.481 4.340 0.001 0.000 0.202 15 R C 0.804 177.143 176.300 0.065 0.000 0.933 15 R CA 0.518 56.612 56.100 -0.010 0.000 1.054 15 R CB 0.657 30.907 30.300 -0.084 0.000 0.985 15 R HN 0.639 nan 8.270 nan 0.000 0.489 16 G N 0.273 109.114 108.800 0.067 0.000 2.234 16 G HA2 -0.227 3.734 3.960 0.001 0.000 0.235 16 G HA3 -0.227 3.734 3.960 0.001 0.000 0.235 16 G C 0.030 174.984 174.900 0.090 0.000 0.997 16 G CA -0.111 45.031 45.100 0.070 0.000 0.623 16 G HN 0.136 nan 8.290 nan 0.000 0.514 17 K N -0.136 120.348 120.400 0.141 0.000 2.433 17 K HA 0.791 5.112 4.320 0.001 0.000 0.252 17 K C -1.034 175.675 176.600 0.182 0.000 1.015 17 K CA -0.348 56.008 56.287 0.114 0.000 0.860 17 K CB 1.859 34.383 32.500 0.040 0.000 1.359 17 K HN 0.267 nan 8.250 nan 0.000 0.452 18 S N 0.821 116.568 115.700 0.078 0.000 2.538 18 S HA 0.689 5.160 4.470 0.001 0.000 0.288 18 S C -1.155 173.413 174.600 -0.054 0.000 1.108 18 S CA -0.731 57.528 58.200 0.098 0.000 0.971 18 S CB 0.599 63.865 63.200 0.110 0.000 1.041 18 S HN 0.450 nan 8.310 nan 0.000 0.483 19 I N 5.094 125.628 120.570 -0.062 0.000 2.447 19 I HA 0.464 4.635 4.170 0.001 0.000 0.287 19 I C -0.922 175.086 176.117 -0.181 0.000 1.023 19 I CA -0.731 60.385 61.300 -0.307 0.000 1.083 19 I CB 1.656 39.194 38.000 -0.770 0.000 1.245 19 I HN 0.461 nan 8.210 nan 0.000 0.434 20 I N 6.656 127.154 120.570 -0.119 0.000 2.378 20 I HA 0.287 4.458 4.170 0.001 0.000 0.291 20 I C -0.355 175.798 176.117 0.060 0.000 0.992 20 I CA -0.833 60.485 61.300 0.029 0.000 1.154 20 I CB 1.773 39.797 38.000 0.040 0.000 1.315 20 I HN 0.362 nan 8.210 nan 0.000 0.448 21 L N 6.576 127.923 121.223 0.207 0.000 2.295 21 L HA 0.527 4.868 4.340 0.001 0.000 0.288 21 L C 0.407 177.511 176.870 0.391 0.000 1.079 21 L CA -0.091 54.952 54.840 0.338 0.000 0.830 21 L CB 0.561 42.892 42.059 0.453 0.000 1.200 21 L HN 0.712 nan 8.230 nan 0.000 0.438 22 A N 4.735 127.839 122.820 0.474 0.000 2.331 22 A HA 0.421 4.742 4.320 0.001 0.000 0.283 22 A C -0.736 177.410 177.584 0.937 0.000 1.142 22 A CA -0.163 52.232 52.037 0.597 0.000 0.812 22 A CB 0.097 19.419 19.000 0.536 0.000 1.074 22 A HN 0.747 nan 8.150 nan 0.000 0.497 23 Y N 1.979 122.669 120.300 0.649 0.000 2.909 23 Y HA 0.169 4.719 4.550 0.001 0.000 0.239 23 Y C 0.358 176.557 175.900 0.499 0.000 1.023 23 Y CA -0.788 57.710 58.100 0.663 0.000 1.124 23 Y CB 0.703 39.465 38.460 0.504 0.000 1.226 23 Y HN 0.756 nan 8.280 nan 0.000 0.652 24 D N -2.013 118.583 120.400 0.327 0.000 2.328 24 D HA -0.044 4.596 4.640 0.001 0.000 0.221 24 D C 1.168 177.491 176.300 0.037 0.000 1.072 24 D CA 0.352 54.407 54.000 0.092 0.000 0.850 24 D CB -0.503 40.309 40.800 0.021 0.000 0.922 24 D HN 0.556 nan 8.370 nan 0.000 0.516 25 H N 0.656 119.797 119.070 0.119 0.000 2.457 25 H HA 0.017 4.573 4.556 0.001 0.000 0.294 25 H C 2.175 177.507 175.328 0.007 0.000 1.064 25 H CA 1.139 57.282 56.048 0.159 0.000 1.330 25 H CB -0.014 29.917 29.762 0.282 0.000 1.395 25 H HN 0.352 nan 8.280 nan 0.000 0.541 26 G N 1.296 110.123 108.800 0.045 0.000 2.469 26 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 26 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 26 G C 1.792 176.688 174.900 -0.007 0.000 1.136 26 G CA 0.754 45.855 45.100 0.001 0.000 0.759 26 G HN 0.397 nan 8.290 nan 0.000 0.562 27 I N -0.584 119.982 120.570 -0.007 0.000 2.400 27 I HA 0.039 4.209 4.170 0.001 0.000 0.248 27 I C 2.519 178.630 176.117 -0.010 0.000 1.109 27 I CA 0.753 62.042 61.300 -0.018 0.000 1.425 27 I CB 0.091 38.066 38.000 -0.041 0.000 1.094 27 I HN 0.014 nan 8.210 nan 0.000 0.425 28 E N 0.076 120.293 120.200 0.028 0.000 2.106 28 E HA -0.181 4.170 4.350 0.001 0.000 0.192 28 E C 1.629 178.179 176.600 -0.083 0.000 0.984 28 E CA 1.313 57.722 56.400 0.015 0.000 0.806 28 E CB -0.102 29.676 29.700 0.129 0.000 0.750 28 E HN 0.675 nan 8.360 nan 0.000 0.458 29 H N -1.465 117.614 119.070 0.016 0.000 3.205 29 H HA 0.271 4.827 4.556 0.001 0.000 0.252 29 H C 1.006 176.301 175.328 -0.054 0.000 1.015 29 H CA 0.536 56.589 56.048 0.008 0.000 1.192 29 H CB 1.645 31.447 29.762 0.066 0.000 1.474 29 H HN 0.159 nan 8.280 nan 0.000 0.484 30 G N 1.941 110.747 108.800 0.009 0.000 2.756 30 G HA2 -0.196 3.764 3.960 0.001 0.000 0.678 30 G HA3 -0.196 3.764 3.960 0.001 0.000 0.678 30 G C -2.009 172.731 174.900 -0.266 0.000 1.349 30 G CA -0.285 44.766 45.100 -0.083 0.000 0.847 30 G HN 0.065 nan 8.290 nan 0.000 0.548 31 P HA 0.145 nan 4.420 nan 0.000 0.242 31 P C 1.745 178.894 177.300 -0.251 0.000 1.197 31 P CA 1.554 64.437 63.100 -0.361 0.000 0.765 31 P CB -0.082 31.642 31.700 0.042 0.000 0.936 32 A N 0.858 123.588 122.820 -0.150 0.000 1.940 32 A HA -0.220 4.101 4.320 0.001 0.000 0.219 32 A C 1.944 179.485 177.584 -0.071 0.000 1.176 32 A CA 1.929 53.926 52.037 -0.066 0.000 0.631 32 A CB -1.364 17.620 19.000 -0.026 0.000 0.814 32 A HN 0.067 nan 8.150 nan 0.000 0.446 33 D N -0.812 119.485 120.400 -0.171 0.000 2.228 33 D HA -0.145 4.495 4.640 0.001 0.000 0.203 33 D C 1.029 177.406 176.300 0.130 0.000 0.988 33 D CA 1.151 55.105 54.000 -0.077 0.000 0.864 33 D CB -0.308 40.414 40.800 -0.130 0.000 0.928 33 D HN 0.517 nan 8.370 nan 0.000 0.469 34 F N -0.524 119.513 119.950 0.144 0.000 2.765 34 F HA 0.202 4.729 4.527 0.001 0.000 0.302 34 F C 2.041 177.885 175.800 0.073 0.000 1.111 34 F CA -0.010 58.052 58.000 0.103 0.000 1.359 34 F CB -0.507 38.493 39.000 -0.000 0.000 1.097 34 F HN -0.059 nan 8.300 nan 0.000 0.577 35 M N -0.354 119.363 119.600 0.195 0.000 2.200 35 M HA -0.143 4.337 4.480 0.001 0.000 0.265 35 M C 1.502 177.861 176.300 0.098 0.000 1.066 35 M CA 1.263 56.634 55.300 0.118 0.000 1.127 35 M CB -0.691 31.951 32.600 0.070 0.000 1.379 35 M HN 0.011 nan 8.290 nan 0.000 0.420 36 D N 1.075 121.539 120.400 0.108 0.000 2.133 36 D HA -0.127 4.513 4.640 0.001 0.000 0.195 36 D C 0.824 177.174 176.300 0.083 0.000 0.997 36 D CA 1.317 55.366 54.000 0.082 0.000 0.840 36 D CB -0.223 40.623 40.800 0.077 0.000 0.947 36 D HN 0.226 nan 8.370 nan 0.000 0.452 37 N N -1.070 117.707 118.700 0.127 0.000 2.727 37 N HA 0.185 4.925 4.740 0.001 0.000 0.252 37 N C -2.399 173.131 175.510 0.033 0.000 1.283 37 N CA -1.594 51.506 53.050 0.083 0.000 0.782 37 N CB 1.573 40.145 38.487 0.141 0.000 1.199 37 N HN -0.277 nan 8.380 nan 0.000 0.520 38 P HA -0.091 nan 4.420 nan 0.000 0.218 38 P C 0.459 177.657 177.300 -0.170 0.000 1.146 38 P CA 0.978 64.055 63.100 -0.038 0.000 0.813 38 P CB 0.369 32.048 31.700 -0.035 0.000 0.778 39 D N -0.726 119.480 120.400 -0.324 0.000 2.221 39 D HA -0.131 4.509 4.640 0.001 0.000 0.204 39 D C 1.952 177.892 176.300 -0.600 0.000 0.982 39 D CA 1.587 55.222 54.000 -0.609 0.000 0.857 39 D CB -0.608 39.484 40.800 -1.180 0.000 0.934 39 D HN 0.272 nan 8.370 nan 0.000 0.475 40 S N 0.354 115.833 115.700 -0.370 0.000 2.469 40 S HA -0.077 4.394 4.470 0.001 0.000 0.238 40 S C 2.020 176.173 174.600 -0.745 0.000 0.998 40 S CA 0.932 58.984 58.200 -0.248 0.000 0.957 40 S CB -0.173 63.069 63.200 0.070 0.000 0.764 40 S HN 0.243 nan 8.310 nan 0.000 0.514 41 A N 1.049 123.423 122.820 -0.742 0.000 2.119 41 A HA 0.096 4.417 4.320 0.001 0.000 0.217 41 A C 1.026 178.297 177.584 -0.521 0.000 1.153 41 A CA 0.829 52.306 52.037 -0.934 0.000 0.692 41 A CB -0.404 18.373 19.000 -0.372 0.000 0.799 41 A HN 0.504 nan 8.150 nan 0.000 0.458 42 D N -0.699 119.478 120.400 -0.372 0.000 2.347 42 D HA 0.334 4.974 4.640 0.001 0.000 0.235 42 D C -1.958 174.129 176.300 -0.354 0.000 1.149 42 D CA -2.355 51.475 54.000 -0.283 0.000 0.850 42 D CB 1.333 42.042 40.800 -0.151 0.000 1.061 42 D HN -0.027 nan 8.370 nan 0.000 0.487 43 P HA -0.103 nan 4.420 nan 0.000 0.219 43 P C 0.887 178.000 177.300 -0.312 0.000 1.146 43 P CA 0.915 63.639 63.100 -0.628 0.000 0.808 43 P CB 0.414 31.483 31.700 -1.053 0.000 0.779 44 E N -1.763 118.341 120.200 -0.159 0.000 2.106 44 E HA -0.217 4.134 4.350 0.001 0.000 0.192 44 E C 1.880 178.484 176.600 0.006 0.000 0.984 44 E CA 0.778 57.193 56.400 0.026 0.000 0.806 44 E CB -0.566 29.197 29.700 0.104 0.000 0.750 44 E HN 0.293 nan 8.360 nan 0.000 0.458 45 Y N 1.166 121.382 120.300 -0.140 0.000 2.224 45 Y HA -0.232 4.318 4.550 0.001 0.000 0.289 45 Y C 1.828 177.636 175.900 -0.154 0.000 1.146 45 Y CA 1.199 59.219 58.100 -0.133 0.000 1.182 45 Y CB 0.018 38.387 38.460 -0.151 0.000 0.983 45 Y HN -0.006 nan 8.280 nan 0.000 0.524 46 I N 0.170 120.541 120.570 -0.332 0.000 2.252 46 I HA -0.280 3.891 4.170 0.001 0.000 0.245 46 I C 2.410 178.402 176.117 -0.210 0.000 1.102 46 I CA 1.305 62.357 61.300 -0.414 0.000 1.385 46 I CB -1.431 36.162 38.000 -0.677 0.000 1.064 46 I HN 0.345 nan 8.210 nan 0.000 0.414 47 L N -0.033 121.149 121.223 -0.068 0.000 2.131 47 L HA -0.162 4.178 4.340 0.001 0.000 0.210 47 L C 2.819 179.652 176.870 -0.061 0.000 1.092 47 L CA 1.086 55.936 54.840 0.018 0.000 0.759 47 L CB -0.450 41.681 42.059 0.120 0.000 0.903 47 L HN 0.181 nan 8.230 nan 0.000 0.435 48 R N -0.631 119.798 120.500 -0.118 0.000 2.075 48 R HA -0.141 4.200 4.340 0.001 0.000 0.232 48 R C 2.215 178.393 176.300 -0.203 0.000 1.126 48 R CA 1.029 57.049 56.100 -0.133 0.000 0.963 48 R CB -0.384 29.847 30.300 -0.115 0.000 0.858 48 R HN 0.172 nan 8.270 nan 0.000 0.435 49 L N 0.761 121.789 121.223 -0.326 0.000 2.012 49 L HA -0.185 4.155 4.340 0.001 0.000 0.210 49 L C 2.363 179.042 176.870 -0.318 0.000 1.073 49 L CA 2.060 56.689 54.840 -0.352 0.000 0.748 49 L CB -0.795 41.000 42.059 -0.440 0.000 0.891 49 L HN 0.147 nan 8.230 nan 0.000 0.431 50 A N -1.157 121.542 122.820 -0.201 0.000 1.902 50 A HA -0.244 4.077 4.320 0.001 0.000 0.217 50 A C 2.511 180.014 177.584 -0.136 0.000 1.181 50 A CA 1.882 53.845 52.037 -0.124 0.000 0.623 50 A CB -0.524 18.509 19.000 0.055 0.000 0.818 50 A HN 0.408 nan 8.150 nan 0.000 0.443 51 R N -0.651 119.786 120.500 -0.106 0.000 2.075 51 R HA -0.105 4.236 4.340 0.001 0.000 0.232 51 R C 1.399 177.631 176.300 -0.115 0.000 1.126 51 R CA 1.521 57.571 56.100 -0.083 0.000 0.963 51 R CB -0.191 30.071 30.300 -0.063 0.000 0.858 51 R HN 0.462 nan 8.270 nan 0.000 0.435 52 D N -0.182 120.128 120.400 -0.150 0.000 2.183 52 D HA -0.071 4.569 4.640 0.001 0.000 0.203 52 D C 1.298 177.490 176.300 -0.180 0.000 0.969 52 D CA 1.167 55.083 54.000 -0.140 0.000 0.842 52 D CB 0.030 40.752 40.800 -0.130 0.000 0.957 52 D HN 0.269 nan 8.370 nan 0.000 0.484 53 A N -0.200 122.426 122.820 -0.323 0.000 2.218 53 A HA 0.414 4.734 4.320 0.001 0.000 0.209 53 A C 1.703 179.158 177.584 -0.215 0.000 1.168 53 A CA 0.894 52.680 52.037 -0.419 0.000 0.804 53 A CB -0.208 18.187 19.000 -1.008 0.000 0.834 53 A HN 0.209 nan 8.150 nan 0.000 0.482 54 G N -1.051 107.676 108.800 -0.122 0.000 2.198 54 G HA2 -0.233 3.728 3.960 0.001 0.000 0.257 54 G HA3 -0.233 3.728 3.960 0.001 0.000 0.257 54 G C -0.087 174.958 174.900 0.241 0.000 1.042 54 G CA 0.125 45.239 45.100 0.024 0.000 0.791 54 G HN 0.213 nan 8.290 nan 0.000 0.502 55 F N 0.414 120.416 119.950 0.088 0.000 2.440 55 F HA 0.311 4.838 4.527 0.001 0.000 0.323 55 F C 1.595 177.455 175.800 0.100 0.000 1.192 55 F CA -0.948 57.140 58.000 0.145 0.000 1.252 55 F CB 0.420 39.490 39.000 0.116 0.000 1.214 55 F HN 0.069 nan 8.300 nan 0.000 0.578 56 D N 0.069 120.660 120.400 0.319 0.000 2.271 56 D HA 0.157 4.798 4.640 0.001 0.000 0.206 56 D C 0.936 177.358 176.300 0.204 0.000 0.967 56 D CA 0.823 54.933 54.000 0.183 0.000 0.867 56 D CB 0.665 41.577 40.800 0.186 0.000 0.960 56 D HN 0.567 nan 8.370 nan 0.000 0.509 57 G N 0.008 108.981 108.800 0.289 0.000 2.559 57 G HA2 0.466 4.427 3.960 0.001 0.000 0.291 57 G HA3 0.466 4.427 3.960 0.001 0.000 0.291 57 G C -1.353 173.677 174.900 0.216 0.000 1.424 57 G CA -0.448 44.846 45.100 0.323 0.000 0.786 57 G HN 0.017 nan 8.290 nan 0.000 0.485 58 V N -2.522 117.454 119.914 0.103 0.000 3.001 58 V HA 0.899 5.019 4.120 0.001 0.000 0.314 58 V C -0.614 175.430 176.094 -0.083 0.000 1.099 58 V CA -1.152 61.124 62.300 -0.039 0.000 0.989 58 V CB 1.663 33.270 31.823 -0.360 0.000 1.040 58 V HN 0.786 nan 8.190 nan 0.000 0.434 59 V N 3.516 123.460 119.914 0.050 0.000 2.409 59 V HA 0.640 4.760 4.120 0.001 0.000 0.291 59 V C -0.932 175.351 176.094 0.315 0.000 1.020 59 V CA -0.103 62.296 62.300 0.164 0.000 0.848 59 V CB 0.988 33.034 31.823 0.371 0.000 0.990 59 V HN 0.726 nan 8.190 nan 0.000 0.430 60 F N 1.892 121.930 119.950 0.147 0.000 2.563 60 F HA 0.580 5.108 4.527 0.001 0.000 0.316 60 F C 0.426 176.248 175.800 0.036 0.000 1.076 60 F CA -1.435 56.642 58.000 0.128 0.000 0.921 60 F CB 1.963 41.034 39.000 0.118 0.000 1.209 60 F HN 0.383 nan 8.300 nan 0.000 0.462 61 Q N 1.561 121.485 119.800 0.205 0.000 2.471 61 Q HA 0.166 4.507 4.340 0.001 0.000 0.223 61 Q C 1.482 177.534 176.000 0.087 0.000 1.045 61 Q CA -0.276 55.570 55.803 0.071 0.000 0.956 61 Q CB 0.797 29.538 28.738 0.006 0.000 1.249 61 Q HN 0.738 nan 8.270 nan 0.000 0.549 62 R N -0.288 120.236 120.500 0.040 0.000 2.105 62 R HA -0.113 4.228 4.340 0.001 0.000 0.239 62 R C 1.799 178.134 176.300 0.057 0.000 1.135 62 R CA 1.742 57.869 56.100 0.046 0.000 0.967 62 R CB -0.848 29.460 30.300 0.014 0.000 0.861 62 R HN 0.669 nan 8.270 nan 0.000 0.442 63 G N 1.811 110.634 108.800 0.038 0.000 2.408 63 G HA2 -0.117 3.843 3.960 0.001 0.000 0.217 63 G HA3 -0.117 3.843 3.960 0.001 0.000 0.217 63 G C 1.477 176.420 174.900 0.073 0.000 1.150 63 G CA 0.581 45.707 45.100 0.043 0.000 0.776 63 G HN 0.155 nan 8.290 nan 0.000 0.542 64 I N 1.862 122.452 120.570 0.033 0.000 2.252 64 I HA -0.064 4.107 4.170 0.001 0.000 0.245 64 I C 3.239 179.388 176.117 0.054 0.000 1.102 64 I CA 1.086 62.363 61.300 -0.039 0.000 1.385 64 I CB -1.386 36.380 38.000 -0.390 0.000 1.064 64 I HN 0.247 nan 8.210 nan 0.000 0.414 65 A N 0.531 123.454 122.820 0.172 0.000 1.883 65 A HA -0.260 4.061 4.320 0.001 0.000 0.217 65 A C 2.391 180.139 177.584 0.272 0.000 1.186 65 A CA 1.974 54.223 52.037 0.353 0.000 0.624 65 A CB -0.774 18.382 19.000 0.260 0.000 0.822 65 A HN 0.511 nan 8.150 nan 0.000 0.444 66 E N -0.653 119.643 120.200 0.159 0.000 2.077 66 E HA -0.240 4.110 4.350 0.001 0.000 0.193 66 E C 1.775 178.412 176.600 0.062 0.000 0.989 66 E CA 1.581 58.043 56.400 0.103 0.000 0.800 66 E CB -0.023 29.711 29.700 0.057 0.000 0.746 66 E HN 0.424 nan 8.360 nan 0.000 0.452 67 K N -1.249 119.174 120.400 0.037 0.000 2.314 67 K HA 0.008 4.329 4.320 0.001 0.000 0.198 67 K C 0.799 177.181 176.600 -0.363 0.000 1.045 67 K CA 0.857 57.039 56.287 -0.175 0.000 0.988 67 K CB 0.226 32.584 32.500 -0.237 0.000 0.783 67 K HN 0.242 nan 8.250 nan 0.000 0.484 68 Y N -2.923 117.406 120.300 0.049 0.000 2.494 68 Y HA 0.195 4.746 4.550 0.001 0.000 0.271 68 Y C -0.102 175.909 175.900 0.184 0.000 1.113 68 Y CA -0.914 57.224 58.100 0.063 0.000 1.240 68 Y CB 0.192 38.635 38.460 -0.028 0.000 1.268 68 Y HN -0.176 nan 8.280 nan 0.000 0.510 69 Y N 4.030 124.515 120.300 0.308 0.000 2.632 69 Y HA 0.093 4.644 4.550 0.001 0.000 0.329 69 Y C 0.707 176.712 175.900 0.175 0.000 1.174 69 Y CA -0.477 57.818 58.100 0.324 0.000 1.469 69 Y CB 0.500 39.160 38.460 0.333 0.000 1.242 69 Y HN 0.307 nan 8.280 nan 0.000 0.540 70 D N 2.401 122.499 120.400 -0.503 0.000 2.513 70 D HA 0.178 4.819 4.640 0.001 0.000 0.222 70 D C 1.383 177.343 176.300 -0.567 0.000 1.210 70 D CA 0.332 54.100 54.000 -0.388 0.000 0.825 70 D CB -0.079 40.626 40.800 -0.158 0.000 1.037 70 D HN 0.840 nan 8.370 nan 0.000 0.506 71 G N 0.757 108.826 108.800 -1.217 0.000 2.179 71 G HA2 -0.368 3.592 3.960 0.001 0.000 0.260 71 G HA3 -0.368 3.592 3.960 0.001 0.000 0.260 71 G C 1.160 175.892 174.900 -0.279 0.000 0.977 71 G CA 0.856 45.583 45.100 -0.621 0.000 0.641 71 G HN 0.705 nan 8.290 nan 0.000 0.533 72 S N -1.668 113.874 115.700 -0.263 0.000 2.496 72 S HA 0.532 5.003 4.470 0.001 0.000 0.224 72 S C 0.673 175.259 174.600 -0.022 0.000 0.996 72 S CA 0.887 59.026 58.200 -0.101 0.000 0.927 72 S CB 0.755 63.906 63.200 -0.082 0.000 0.774 72 S HN 1.057 nan 8.310 nan 0.000 0.524 73 V N 2.440 122.388 119.914 0.057 0.000 2.808 73 V HA 0.459 4.579 4.120 0.001 0.000 0.308 73 V C -2.836 173.368 176.094 0.184 0.000 1.099 73 V CA -2.202 60.155 62.300 0.094 0.000 0.920 73 V CB 2.053 33.936 31.823 0.100 0.000 1.014 73 V HN 0.034 nan 8.190 nan 0.000 0.425 74 P HA 0.109 nan 4.420 nan 0.000 0.264 74 P C -0.949 176.438 177.300 0.146 0.000 1.183 74 P CA 0.065 63.165 63.100 -0.001 0.000 0.763 74 P CB 0.375 31.804 31.700 -0.451 0.000 0.807 75 L N 4.919 126.186 121.223 0.075 0.000 2.322 75 L HA 0.492 4.833 4.340 0.001 0.000 0.281 75 L C -0.906 176.025 176.870 0.101 0.000 1.014 75 L CA -0.310 54.458 54.840 -0.120 0.000 0.815 75 L CB 0.799 42.418 42.059 -0.735 0.000 1.247 75 L HN 0.227 nan 8.230 nan 0.000 0.421 76 I N 6.076 126.689 120.570 0.071 0.000 2.312 76 I HA 0.232 4.403 4.170 0.001 0.000 0.290 76 I C -0.672 175.462 176.117 0.028 0.000 1.008 76 I CA -0.659 60.685 61.300 0.073 0.000 1.226 76 I CB 1.466 39.509 38.000 0.073 0.000 1.371 76 I HN 0.406 nan 8.210 nan 0.000 0.468 77 L N 7.354 128.584 121.223 0.012 0.000 2.283 77 L HA 0.287 4.627 4.340 0.001 0.000 0.287 77 L C 0.065 176.914 176.870 -0.036 0.000 1.073 77 L CA -0.438 54.403 54.840 0.000 0.000 0.822 77 L CB 0.630 42.682 42.059 -0.012 0.000 1.186 77 L HN 0.494 nan 8.230 nan 0.000 0.436 78 K N 4.699 125.054 120.400 -0.074 0.000 2.338 78 K HA 0.199 4.520 4.320 0.001 0.000 0.290 78 K C 0.751 177.247 176.600 -0.173 0.000 1.069 78 K CA 0.163 56.307 56.287 -0.237 0.000 0.941 78 K CB 0.443 32.749 32.500 -0.323 0.000 1.023 78 K HN 0.687 nan 8.250 nan 0.000 0.477 79 L N 2.398 123.529 121.223 -0.152 0.000 2.209 79 L HA 0.002 4.343 4.340 0.001 0.000 0.207 79 L C 0.734 177.547 176.870 -0.096 0.000 1.094 79 L CA 0.203 55.006 54.840 -0.061 0.000 0.790 79 L CB -0.438 41.652 42.059 0.052 0.000 0.932 79 L HN 0.680 nan 8.230 nan 0.000 0.447 80 N N 0.318 118.880 118.700 -0.231 0.000 2.432 80 N HA 0.589 5.329 4.740 0.001 0.000 0.292 80 N C -0.506 174.814 175.510 -0.317 0.000 1.193 80 N CA -0.296 52.573 53.050 -0.302 0.000 0.878 80 N CB 2.034 40.201 38.487 -0.533 0.000 1.252 80 N HN -0.047 nan 8.380 nan 0.000 0.520 81 G N -0.878 107.773 108.800 -0.248 0.000 2.732 81 G HA2 0.534 4.494 3.960 0.001 0.000 0.296 81 G HA3 0.534 4.494 3.960 0.001 0.000 0.296 81 G C -1.614 173.186 174.900 -0.168 0.000 1.448 81 G CA -0.976 44.007 45.100 -0.196 0.000 0.911 81 G HN 0.926 nan 8.290 nan 0.000 0.528 82 K N -1.225 119.096 120.400 -0.132 0.000 2.439 82 K HA 0.886 5.207 4.320 0.001 0.000 0.260 82 K C -0.292 176.250 176.600 -0.097 0.000 1.032 82 K CA -0.827 55.372 56.287 -0.147 0.000 0.882 82 K CB 2.005 34.398 32.500 -0.178 0.000 1.420 82 K HN 0.696 nan 8.250 nan 0.000 0.455 83 T N -2.678 111.827 114.554 -0.081 0.000 2.950 83 T HA 0.230 4.581 4.350 0.001 0.000 0.288 83 T C 1.001 175.681 174.700 -0.033 0.000 1.035 83 T CA -0.283 61.788 62.100 -0.049 0.000 1.028 83 T CB 1.309 70.163 68.868 -0.024 0.000 1.109 83 T HN 0.710 nan 8.240 nan 0.000 0.514 84 T N -0.407 114.104 114.554 -0.071 0.000 3.085 84 T HA 0.098 4.448 4.350 0.001 0.000 0.263 84 T C 1.847 176.534 174.700 -0.023 0.000 1.127 84 T CA 0.228 62.283 62.100 -0.075 0.000 1.103 84 T CB -0.594 68.197 68.868 -0.128 0.000 0.921 84 T HN 0.525 nan 8.240 nan 0.000 0.510 85 L N -0.613 120.611 121.223 0.002 0.000 2.201 85 L HA 0.154 4.495 4.340 0.001 0.000 0.212 85 L C 1.241 178.134 176.870 0.037 0.000 1.105 85 L CA 0.358 55.205 54.840 0.011 0.000 0.775 85 L CB -0.597 41.471 42.059 0.014 0.000 0.913 85 L HN 0.326 nan 8.230 nan 0.000 0.440 86 Y N 0.873 121.134 120.300 -0.065 0.000 2.411 86 Y HA -0.024 4.527 4.550 0.001 0.000 0.333 86 Y C 1.161 177.024 175.900 -0.061 0.000 1.186 86 Y CA 0.169 58.233 58.100 -0.060 0.000 1.381 86 Y CB 0.422 38.839 38.460 -0.073 0.000 1.273 86 Y HN -0.053 nan 8.280 nan 0.000 0.546 87 N N 2.799 121.060 118.700 -0.733 0.000 2.181 87 N HA 0.149 4.890 4.740 0.001 0.000 0.207 87 N C 0.467 175.573 175.510 -0.674 0.000 1.182 87 N CA 0.538 53.255 53.050 -0.554 0.000 0.893 87 N CB 0.536 38.841 38.487 -0.303 0.000 1.032 87 N HN 0.904 nan 8.380 nan 0.000 0.513 88 G N 0.103 108.168 108.800 -1.226 0.000 2.525 88 G HA2 0.044 4.004 3.960 0.001 0.000 0.276 88 G HA3 0.044 4.004 3.960 0.001 0.000 0.276 88 G C 0.128 174.938 174.900 -0.150 0.000 1.388 88 G CA -0.269 44.527 45.100 -0.507 0.000 1.050 88 G HN 0.032 nan 8.290 nan 0.000 0.520 89 E N 0.884 121.135 120.200 0.085 0.000 2.384 89 E HA 0.120 4.471 4.350 0.001 0.000 0.266 89 E C -2.007 174.780 176.600 0.313 0.000 1.012 89 E CA -1.252 55.205 56.400 0.096 0.000 0.901 89 E CB 0.815 30.466 29.700 -0.082 0.000 0.967 89 E HN 0.047 nan 8.360 nan 0.000 0.435 90 P HA -0.045 nan 4.420 nan 0.000 0.261 90 P C -0.660 176.668 177.300 0.047 0.000 1.183 90 P CA 0.389 63.449 63.100 -0.067 0.000 0.761 90 P CB 0.528 31.933 31.700 -0.492 0.000 0.785 91 V N 2.908 122.794 119.914 -0.046 0.000 2.969 91 V HA 0.608 4.729 4.120 0.001 0.000 0.304 91 V C -1.372 174.621 176.094 -0.168 0.000 1.192 91 V CA -0.345 61.901 62.300 -0.091 0.000 0.962 91 V CB 2.467 34.059 31.823 -0.385 0.000 1.045 91 V HN 0.454 nan 8.190 nan 0.000 0.428 92 S N 4.848 120.484 115.700 -0.107 0.000 2.736 92 S HA 0.703 5.174 4.470 0.001 0.000 0.285 92 S C -0.960 173.480 174.600 -0.266 0.000 1.163 92 S CA -0.033 58.049 58.200 -0.197 0.000 1.025 92 S CB 1.234 64.346 63.200 -0.148 0.000 1.030 92 S HN 1.781 nan 8.310 nan 0.000 0.486 93 V N 2.847 122.625 119.914 -0.226 0.000 2.850 93 V HA 0.989 5.109 4.120 0.001 0.000 0.315 93 V C 0.510 176.547 176.094 -0.094 0.000 1.064 93 V CA -0.839 61.380 62.300 -0.134 0.000 0.979 93 V CB 1.056 32.796 31.823 -0.138 0.000 1.039 93 V HN 1.077 nan 8.190 nan 0.000 0.452 94 A N 2.822 125.656 122.820 0.024 0.000 2.488 94 A HA 0.401 4.721 4.320 0.001 0.000 0.249 94 A C 0.714 178.283 177.584 -0.025 0.000 1.083 94 A CA 0.281 52.339 52.037 0.036 0.000 0.768 94 A CB -0.632 18.425 19.000 0.095 0.000 1.017 94 A HN 1.322 nan 8.150 nan 0.000 0.496 95 N N 0.418 119.092 118.700 -0.043 0.000 2.203 95 N HA 0.234 4.974 4.740 0.001 0.000 0.207 95 N C -0.340 175.152 175.510 -0.031 0.000 1.130 95 N CA -0.011 53.013 53.050 -0.043 0.000 0.861 95 N CB 0.493 38.947 38.487 -0.055 0.000 1.005 95 N HN 0.481 nan 8.380 nan 0.000 0.507 96 C N 0.369 119.653 119.300 -0.025 0.000 3.082 96 C HA 0.739 5.200 4.460 0.001 0.000 0.324 96 C C -0.493 174.480 174.990 -0.029 0.000 1.210 96 C CA -0.621 58.381 59.018 -0.027 0.000 1.366 96 C CB 0.858 28.581 27.740 -0.028 0.000 1.756 96 C HN 0.522 nan 8.230 nan 0.000 0.485 97 S N 2.911 118.584 115.700 -0.045 0.000 2.672 97 S HA 0.515 4.985 4.470 0.001 0.000 0.276 97 S C 0.833 175.368 174.600 -0.108 0.000 1.207 97 S CA -0.418 57.745 58.200 -0.061 0.000 1.002 97 S CB 1.325 64.490 63.200 -0.058 0.000 0.998 97 S HN 0.804 nan 8.310 nan 0.000 0.542 98 V N 1.240 121.075 119.914 -0.132 0.000 2.343 98 V HA -0.149 3.971 4.120 0.001 0.000 0.247 98 V C 2.779 178.590 176.094 -0.472 0.000 1.051 98 V CA 2.337 64.510 62.300 -0.211 0.000 1.036 98 V CB -1.201 30.550 31.823 -0.121 0.000 0.654 98 V HN 1.064 nan 8.190 nan 0.000 0.451 99 E N 0.261 120.092 120.200 -0.615 0.000 2.085 99 E HA -0.285 4.065 4.350 0.001 0.000 0.194 99 E C 2.141 178.508 176.600 -0.388 0.000 0.994 99 E CA 1.821 57.724 56.400 -0.830 0.000 0.801 99 E CB -0.088 29.371 29.700 -0.401 0.000 0.743 99 E HN 0.725 nan 8.360 nan 0.000 0.453 100 E N 0.027 120.098 120.200 -0.215 0.000 2.106 100 E HA -0.162 4.189 4.350 0.001 0.000 0.192 100 E C 2.028 178.568 176.600 -0.100 0.000 0.984 100 E CA 0.806 57.137 56.400 -0.115 0.000 0.806 100 E CB -0.126 29.534 29.700 -0.067 0.000 0.750 100 E HN 0.376 nan 8.360 nan 0.000 0.458 101 A N 0.946 123.692 122.820 -0.123 0.000 1.908 101 A HA -0.179 4.141 4.320 0.001 0.000 0.218 101 A C 2.501 180.040 177.584 -0.075 0.000 1.181 101 A CA 1.319 53.307 52.037 -0.082 0.000 0.627 101 A CB -0.776 18.178 19.000 -0.078 0.000 0.818 101 A HN 0.130 nan 8.150 nan 0.000 0.445 102 V N 0.814 120.643 119.914 -0.141 0.000 2.332 102 V HA -0.257 3.864 4.120 0.001 0.000 0.248 102 V C 2.996 179.077 176.094 -0.022 0.000 1.055 102 V CA 2.466 64.716 62.300 -0.085 0.000 1.038 102 V CB -0.889 30.836 31.823 -0.163 0.000 0.651 102 V HN 0.842 nan 8.190 nan 0.000 0.450 103 S N -0.363 115.314 115.700 -0.039 0.000 2.453 103 S HA -0.020 4.451 4.470 0.001 0.000 0.231 103 S C 1.706 176.330 174.600 0.040 0.000 1.005 103 S CA 1.043 59.247 58.200 0.007 0.000 0.949 103 S CB -0.472 62.726 63.200 -0.003 0.000 0.774 103 S HN 0.555 nan 8.310 nan 0.000 0.510 104 L N 0.878 122.125 121.223 0.039 0.000 2.591 104 L HA 0.338 4.679 4.340 0.001 0.000 0.228 104 L C 1.765 178.721 176.870 0.144 0.000 1.133 104 L CA 0.394 55.286 54.840 0.088 0.000 0.880 104 L CB -0.433 41.665 42.059 0.065 0.000 1.033 104 L HN 0.610 nan 8.230 nan 0.000 0.450 105 G N -0.119 108.751 108.800 0.116 0.000 2.134 105 G HA2 -0.209 3.751 3.960 0.001 0.000 0.209 105 G HA3 -0.209 3.751 3.960 0.001 0.000 0.209 105 G C 0.332 175.282 174.900 0.083 0.000 0.993 105 G CA -0.146 45.062 45.100 0.180 0.000 0.669 105 G HN 0.447 nan 8.290 nan 0.000 0.519 106 A N 0.061 122.882 122.820 0.003 0.000 2.462 106 A HA 0.715 5.036 4.320 0.001 0.000 0.243 106 A C 1.364 178.992 177.584 0.073 0.000 1.076 106 A CA 1.123 53.153 52.037 -0.012 0.000 0.773 106 A CB 0.585 19.578 19.000 -0.010 0.000 1.010 106 A HN 0.900 nan 8.150 nan 0.000 0.493 107 S N 0.251 116.033 115.700 0.137 0.000 2.535 107 S HA 0.491 4.962 4.470 0.001 0.000 0.214 107 S C 0.539 175.331 174.600 0.319 0.000 0.980 107 S CA 0.568 58.886 58.200 0.196 0.000 0.907 107 S CB -0.001 63.272 63.200 0.122 0.000 0.790 107 S HN 1.346 nan 8.310 nan 0.000 0.510 108 A N 0.873 123.865 122.820 0.287 0.000 2.601 108 A HA 0.707 5.028 4.320 0.001 0.000 0.291 108 A C -1.156 176.503 177.584 0.126 0.000 1.075 108 A CA -0.773 51.405 52.037 0.235 0.000 0.671 108 A CB 0.835 20.003 19.000 0.281 0.000 1.277 108 A HN 0.439 nan 8.150 nan 0.000 0.417 109 V N -1.406 118.564 119.914 0.093 0.000 2.864 109 V HA 1.001 5.121 4.120 0.001 0.000 0.314 109 V C 0.204 176.338 176.094 0.066 0.000 1.073 109 V CA -0.036 62.295 62.300 0.052 0.000 0.956 109 V CB 1.453 33.290 31.823 0.024 0.000 1.023 109 V HN 1.847 nan 8.190 nan 0.000 0.435 110 G N 1.381 110.187 108.800 0.008 0.000 2.482 110 G HA2 0.686 4.647 3.960 0.001 0.000 0.317 110 G HA3 0.686 4.647 3.960 0.001 0.000 0.317 110 G C -2.068 172.739 174.900 -0.155 0.000 1.241 110 G CA -0.783 44.284 45.100 -0.055 0.000 0.967 110 G HN 1.154 nan 8.290 nan 0.000 0.482 111 Y N 0.427 120.559 120.300 -0.280 0.000 2.442 111 Y HA 0.486 5.037 4.550 0.001 0.000 0.330 111 Y C -0.248 175.484 175.900 -0.280 0.000 1.100 111 Y CA -0.590 57.334 58.100 -0.294 0.000 1.034 111 Y CB 2.038 40.404 38.460 -0.157 0.000 1.285 111 Y HN 0.601 nan 8.280 nan 0.000 0.440 112 T N 7.168 121.240 114.554 -0.804 0.000 2.806 112 T HA 0.570 4.921 4.350 0.001 0.000 0.290 112 T C -0.276 174.020 174.700 -0.673 0.000 0.966 112 T CA -0.336 61.358 62.100 -0.677 0.000 1.060 112 T CB 0.077 68.468 68.868 -0.796 0.000 0.927 112 T HN 0.525 nan 8.240 nan 0.000 0.485 113 I N -0.190 120.142 120.570 -0.398 0.000 2.603 113 I HA 0.603 4.774 4.170 0.001 0.000 0.300 113 I C -1.391 174.505 176.117 -0.368 0.000 1.017 113 I CA -1.367 59.787 61.300 -0.243 0.000 1.098 113 I CB 1.607 39.707 38.000 0.167 0.000 1.279 113 I HN 0.447 nan 8.210 nan 0.000 0.437 114 Y N 3.832 124.150 120.300 0.030 0.000 2.915 114 Y HA 0.480 5.030 4.550 0.001 0.000 0.350 114 Y C -2.481 173.415 175.900 -0.005 0.000 1.061 114 Y CA -2.916 55.209 58.100 0.041 0.000 1.179 114 Y CB 0.263 38.736 38.460 0.021 0.000 1.180 114 Y HN 0.376 nan 8.280 nan 0.000 0.605 115 P HA 0.087 nan 4.420 nan 0.000 0.264 115 P C 1.092 178.408 177.300 0.026 0.000 1.183 115 P CA 1.663 64.812 63.100 0.083 0.000 0.763 115 P CB 0.878 32.612 31.700 0.055 0.000 0.807 116 G N 1.640 110.435 108.800 -0.007 0.000 2.284 116 G HA2 -0.272 3.689 3.960 0.001 0.000 0.230 116 G HA3 -0.272 3.689 3.960 0.001 0.000 0.230 116 G C 0.630 175.530 174.900 0.001 0.000 1.021 116 G CA 0.218 45.318 45.100 -0.001 0.000 0.619 116 G HN 0.786 nan 8.290 nan 0.000 0.510 117 S N 1.092 116.795 115.700 0.005 0.000 2.558 117 S HA 0.412 4.882 4.470 0.001 0.000 0.287 117 S C 1.987 176.559 174.600 -0.046 0.000 1.321 117 S CA 0.889 59.085 58.200 -0.007 0.000 1.048 117 S CB 0.801 64.025 63.200 0.042 0.000 0.844 117 S HN 1.609 nan 8.310 nan 0.000 0.512 118 G N 2.939 111.682 108.800 -0.095 0.000 2.499 118 G HA2 -0.146 3.814 3.960 0.001 0.000 0.221 118 G HA3 -0.146 3.814 3.960 0.001 0.000 0.221 118 G C 0.649 175.397 174.900 -0.252 0.000 1.109 118 G CA 0.525 45.522 45.100 -0.172 0.000 0.749 118 G HN 0.759 nan 8.290 nan 0.000 0.568 119 F N 0.592 120.441 119.950 -0.169 0.000 2.684 119 F HA 0.191 4.718 4.527 0.001 0.000 0.298 119 F C 2.110 177.519 175.800 -0.651 0.000 1.120 119 F CA -0.035 57.637 58.000 -0.548 0.000 1.332 119 F CB 0.401 39.143 39.000 -0.430 0.000 0.986 119 F HN 0.330 nan 8.300 nan 0.000 0.524 120 E N 1.476 121.503 120.200 -0.288 0.000 2.118 120 E HA -0.251 4.099 4.350 0.001 0.000 0.195 120 E C 1.955 178.123 176.600 -0.720 0.000 0.992 120 E CA 1.882 57.971 56.400 -0.518 0.000 0.804 120 E CB -0.799 28.604 29.700 -0.494 0.000 0.741 120 E HN 0.682 nan 8.360 nan 0.000 0.458 121 W N 1.918 123.049 121.300 -0.281 0.000 2.342 121 W HA -0.128 4.532 4.660 0.001 0.000 0.297 121 W C 1.842 178.359 176.519 -0.004 0.000 1.213 121 W CA 1.140 58.423 57.345 -0.103 0.000 1.251 121 W CB -0.692 28.779 29.460 0.019 0.000 1.136 121 W HN 0.077 nan 8.180 nan 0.000 0.526 122 K N 0.773 120.754 120.400 -0.699 0.000 2.057 122 K HA -0.144 4.177 4.320 0.001 0.000 0.206 122 K C 2.330 178.827 176.600 -0.172 0.000 1.050 122 K CA 2.034 57.993 56.287 -0.546 0.000 0.935 122 K CB -0.311 31.628 32.500 -0.936 0.000 0.715 122 K HN 0.079 nan 8.250 nan 0.000 0.439 123 M N -0.363 119.132 119.600 -0.174 0.000 2.200 123 M HA -0.075 4.405 4.480 0.001 0.000 0.265 123 M C 1.668 178.105 176.300 0.228 0.000 1.066 123 M CA 1.096 56.433 55.300 0.062 0.000 1.127 123 M CB -0.133 32.489 32.600 0.037 0.000 1.379 123 M HN 0.048 nan 8.290 nan 0.000 0.420 124 F N 0.803 120.793 119.950 0.067 0.000 2.134 124 F HA -0.174 4.354 4.527 0.001 0.000 0.299 124 F C 2.462 178.283 175.800 0.034 0.000 1.097 124 F CA 1.386 59.419 58.000 0.055 0.000 1.264 124 F CB -1.274 37.782 39.000 0.093 0.000 1.001 124 F HN 0.288 nan 8.300 nan 0.000 0.479 125 E N 0.240 120.601 120.200 0.269 0.000 2.051 125 E HA -0.264 4.087 4.350 0.001 0.000 0.192 125 E C 2.195 178.838 176.600 0.072 0.000 0.991 125 E CA 1.525 58.031 56.400 0.177 0.000 0.799 125 E CB -0.139 29.699 29.700 0.229 0.000 0.748 125 E HN 0.512 nan 8.360 nan 0.000 0.449 126 E N -0.124 120.096 120.200 0.035 0.000 2.107 126 E HA -0.174 4.177 4.350 0.001 0.000 0.191 126 E C 2.164 178.616 176.600 -0.246 0.000 0.982 126 E CA 0.581 56.942 56.400 -0.065 0.000 0.809 126 E CB -0.046 29.648 29.700 -0.011 0.000 0.756 126 E HN 0.225 nan 8.360 nan 0.000 0.459 127 L N 0.937 121.971 121.223 -0.315 0.000 2.079 127 L HA -0.123 4.217 4.340 0.001 0.000 0.210 127 L C 2.200 178.944 176.870 -0.211 0.000 1.081 127 L CA 2.061 56.641 54.840 -0.433 0.000 0.752 127 L CB -0.760 41.159 42.059 -0.234 0.000 0.896 127 L HN 0.197 nan 8.230 nan 0.000 0.433 128 A N -0.457 122.306 122.820 -0.095 0.000 1.908 128 A HA -0.251 4.070 4.320 0.001 0.000 0.218 128 A C 2.444 179.992 177.584 -0.059 0.000 1.181 128 A CA 2.014 54.018 52.037 -0.055 0.000 0.627 128 A CB -0.521 18.476 19.000 -0.005 0.000 0.818 128 A HN 0.519 nan 8.150 nan 0.000 0.445 129 R N -0.906 119.555 120.500 -0.065 0.000 2.073 129 R HA 0.046 4.386 4.340 0.001 0.000 0.229 129 R C 2.041 178.305 176.300 -0.060 0.000 1.120 129 R CA 1.392 57.465 56.100 -0.046 0.000 0.967 129 R CB -0.437 29.843 30.300 -0.033 0.000 0.862 129 R HN 0.560 nan 8.270 nan 0.000 0.436 130 I N 1.068 121.560 120.570 -0.130 0.000 2.226 130 I HA -0.283 3.888 4.170 0.001 0.000 0.245 130 I C 2.456 178.524 176.117 -0.080 0.000 1.100 130 I CA 1.156 62.377 61.300 -0.132 0.000 1.374 130 I CB -0.151 37.680 38.000 -0.282 0.000 1.057 130 I HN 0.012 nan 8.210 nan 0.000 0.413 131 K N 1.425 121.767 120.400 -0.097 0.000 2.063 131 K HA -0.211 4.110 4.320 0.001 0.000 0.208 131 K C 2.218 178.808 176.600 -0.016 0.000 1.048 131 K CA 1.607 57.861 56.287 -0.055 0.000 0.928 131 K CB -0.331 32.129 32.500 -0.067 0.000 0.713 131 K HN 0.093 nan 8.250 nan 0.000 0.442 132 R N 0.082 120.574 120.500 -0.014 0.000 2.081 132 R HA -0.131 4.210 4.340 0.001 0.000 0.235 132 R C 1.280 177.603 176.300 0.039 0.000 1.131 132 R CA 2.012 58.114 56.100 0.005 0.000 0.960 132 R CB -0.292 30.008 30.300 0.000 0.000 0.856 132 R HN 0.258 nan 8.270 nan 0.000 0.436 133 D N 0.180 120.623 120.400 0.071 0.000 2.144 133 D HA -0.091 4.550 4.640 0.001 0.000 0.200 133 D C 1.705 178.151 176.300 0.244 0.000 0.978 133 D CA 1.366 55.479 54.000 0.189 0.000 0.833 133 D CB -0.208 40.705 40.800 0.188 0.000 0.961 133 D HN 0.360 nan 8.370 nan 0.000 0.470 134 A N 0.541 123.439 122.820 0.129 0.000 1.908 134 A HA -0.155 4.165 4.320 0.001 0.000 0.218 134 A C 2.516 180.170 177.584 0.117 0.000 1.181 134 A CA 1.327 53.437 52.037 0.122 0.000 0.627 134 A CB -0.770 18.266 19.000 0.058 0.000 0.818 134 A HN 0.149 nan 8.150 nan 0.000 0.445 135 V N 0.393 120.347 119.914 0.068 0.000 2.295 135 V HA -0.281 3.839 4.120 0.001 0.000 0.246 135 V C 2.566 178.672 176.094 0.021 0.000 1.049 135 V CA 2.422 64.745 62.300 0.038 0.000 1.024 135 V CB -0.685 31.145 31.823 0.012 0.000 0.648 135 V HN 0.748 nan 8.190 nan 0.000 0.447 136 K N -0.397 120.002 120.400 -0.002 0.000 2.097 136 K HA -0.167 4.154 4.320 0.001 0.000 0.206 136 K C 1.747 178.203 176.600 -0.241 0.000 1.049 136 K CA 1.922 58.127 56.287 -0.138 0.000 0.933 136 K CB -0.202 32.180 32.500 -0.197 0.000 0.717 136 K HN 0.436 nan 8.250 nan 0.000 0.442 137 F N 0.825 120.784 119.950 0.015 0.000 2.727 137 F HA 0.120 4.647 4.527 0.001 0.000 0.302 137 F C 0.039 175.857 175.800 0.031 0.000 1.097 137 F CA 0.230 58.243 58.000 0.022 0.000 1.330 137 F CB 0.198 39.212 39.000 0.024 0.000 1.084 137 F HN 0.141 nan 8.300 nan 0.000 0.578 138 D N 0.882 121.372 120.400 0.149 0.000 2.723 138 D HA -0.192 4.449 4.640 0.001 0.000 0.236 138 D C -0.952 175.431 176.300 0.139 0.000 1.138 138 D CA 0.335 54.403 54.000 0.112 0.000 0.676 138 D CB -1.071 39.777 40.800 0.081 0.000 1.069 138 D HN -0.028 nan 8.370 nan 0.000 0.430 139 L N 0.594 121.910 121.223 0.156 0.000 2.305 139 L HA 0.535 4.876 4.340 0.001 0.000 0.284 139 L C -1.963 174.991 176.870 0.140 0.000 1.013 139 L CA -1.927 53.005 54.840 0.154 0.000 0.819 139 L CB 1.491 43.633 42.059 0.138 0.000 1.227 139 L HN -0.141 nan 8.230 nan 0.000 0.417 140 P HA 0.059 nan 4.420 nan 0.000 0.266 140 P C -0.988 176.366 177.300 0.090 0.000 1.195 140 P CA -0.239 62.950 63.100 0.149 0.000 0.768 140 P CB 0.501 32.372 31.700 0.286 0.000 0.838 141 L N 5.209 126.443 121.223 0.019 0.000 2.272 141 L HA 0.373 4.713 4.340 0.001 0.000 0.289 141 L C -1.029 175.806 176.870 -0.058 0.000 1.032 141 L CA -0.301 54.538 54.840 -0.001 0.000 0.810 141 L CB 1.087 43.138 42.059 -0.013 0.000 1.205 141 L HN 0.037 nan 8.230 nan 0.000 0.422 142 V N 6.228 126.138 119.914 -0.006 0.000 2.347 142 V HA 0.433 4.554 4.120 0.001 0.000 0.280 142 V C -0.202 176.004 176.094 0.186 0.000 1.021 142 V CA -0.691 61.595 62.300 -0.024 0.000 0.847 142 V CB 1.528 33.357 31.823 0.011 0.000 0.990 142 V HN 0.522 nan 8.190 nan 0.000 0.444 143 V N 4.351 124.317 119.914 0.087 0.000 2.370 143 V HA 0.314 4.434 4.120 0.001 0.000 0.279 143 V C -0.172 176.012 176.094 0.150 0.000 1.029 143 V CA -0.588 61.806 62.300 0.158 0.000 0.870 143 V CB 1.495 33.347 31.823 0.050 0.000 0.984 143 V HN 0.836 nan 8.190 nan 0.000 0.451 144 W N 3.414 124.544 121.300 -0.283 0.000 2.481 144 W HA 0.264 4.925 4.660 0.001 0.000 0.320 144 W C 0.539 176.731 176.519 -0.544 0.000 1.209 144 W CA -0.280 56.749 57.345 -0.525 0.000 1.400 144 W CB 1.323 30.351 29.460 -0.720 0.000 1.361 144 W HN 0.484 nan 8.180 nan 0.000 0.456 145 S N 4.836 120.418 115.700 -0.196 0.000 2.474 145 S HA 0.304 4.774 4.470 0.001 0.000 0.320 145 S C -1.027 173.691 174.600 0.197 0.000 1.067 145 S CA -0.453 57.736 58.200 -0.019 0.000 1.127 145 S CB -0.021 63.201 63.200 0.037 0.000 0.971 145 S HN 0.294 nan 8.310 nan 0.000 0.472 146 Y N 4.501 124.861 120.300 0.100 0.000 2.787 146 Y HA 0.379 4.929 4.550 0.001 0.000 0.352 146 Y C -2.513 173.513 175.900 0.211 0.000 1.027 146 Y CA -3.305 54.898 58.100 0.171 0.000 1.219 146 Y CB 0.361 38.972 38.460 0.251 0.000 1.110 146 Y HN 0.436 nan 8.280 nan 0.000 0.614 147 P HA 0.114 nan 4.420 nan 0.000 0.262 147 P C -0.012 177.397 177.300 0.181 0.000 1.182 147 P CA 0.450 63.658 63.100 0.181 0.000 0.761 147 P CB 0.656 32.414 31.700 0.096 0.000 0.795 148 R N 2.324 122.915 120.500 0.152 0.000 2.644 148 R HA 0.521 4.862 4.340 0.001 0.000 0.257 148 R C -0.481 175.837 176.300 0.029 0.000 1.082 148 R CA 0.042 56.190 56.100 0.080 0.000 0.927 148 R CB 1.213 31.549 30.300 0.060 0.000 1.258 148 R HN 0.726 nan 8.270 nan 0.000 0.459 149 G N 1.330 110.128 108.800 -0.004 0.000 2.725 149 G HA2 0.229 4.189 3.960 0.001 0.000 0.220 149 G HA3 0.229 4.189 3.960 0.001 0.000 0.220 149 G C 0.524 175.422 174.900 -0.002 0.000 1.357 149 G CA -0.152 44.939 45.100 -0.016 0.000 0.866 149 G HN 1.671 nan 8.290 nan 0.000 0.548 150 G N -0.518 108.275 108.800 -0.010 0.000 2.622 150 G HA2 -0.289 3.672 3.960 0.001 0.000 0.307 150 G HA3 -0.289 3.672 3.960 0.001 0.000 0.307 150 G C 1.043 175.949 174.900 0.010 0.000 1.226 150 G CA 1.473 46.573 45.100 0.000 0.000 0.997 150 G HN 1.607 nan 8.290 nan 0.000 0.551 151 K N 0.015 120.429 120.400 0.024 0.000 2.444 151 K HA 0.338 4.658 4.320 0.001 0.000 0.193 151 K C 0.765 177.388 176.600 0.038 0.000 1.024 151 K CA 0.173 56.480 56.287 0.033 0.000 1.077 151 K CB 0.465 32.995 32.500 0.050 0.000 0.833 151 K HN 0.269 nan 8.250 nan 0.000 0.517 152 V N 2.678 122.613 119.914 0.035 0.000 2.485 152 V HA -0.062 4.059 4.120 0.001 0.000 0.287 152 V C 1.324 177.435 176.094 0.029 0.000 1.022 152 V CA 0.067 62.391 62.300 0.041 0.000 1.067 152 V CB 0.803 32.653 31.823 0.044 0.000 0.967 152 V HN 0.083 nan 8.190 nan 0.000 0.479 153 V N 1.999 121.932 119.914 0.032 0.000 2.721 153 V HA 0.355 4.476 4.120 0.001 0.000 0.236 153 V C 0.829 176.936 176.094 0.022 0.000 1.116 153 V CA 0.211 62.524 62.300 0.021 0.000 1.148 153 V CB -0.089 31.745 31.823 0.020 0.000 0.886 153 V HN 0.675 nan 8.190 nan 0.000 0.490 154 N N 1.116 119.834 118.700 0.030 0.000 2.437 154 N HA 0.260 5.001 4.740 0.001 0.000 0.259 154 N C 0.583 176.118 175.510 0.041 0.000 0.983 154 N CA -0.040 53.027 53.050 0.028 0.000 0.937 154 N CB 1.491 39.993 38.487 0.026 0.000 1.122 154 N HN 0.461 nan 8.380 nan 0.000 0.499 155 E N 0.767 120.987 120.200 0.034 0.000 2.285 155 E HA -0.069 4.282 4.350 0.001 0.000 0.194 155 E C 0.621 177.255 176.600 0.057 0.000 0.997 155 E CA 1.047 57.475 56.400 0.046 0.000 0.845 155 E CB 0.264 29.977 29.700 0.021 0.000 0.782 155 E HN 0.733 nan 8.360 nan 0.000 0.491 156 T N -1.661 112.916 114.554 0.039 0.000 3.122 156 T HA 0.409 4.760 4.350 0.001 0.000 0.250 156 T C 0.674 175.398 174.700 0.040 0.000 1.067 156 T CA -0.190 61.933 62.100 0.038 0.000 0.966 156 T CB 0.333 69.202 68.868 0.001 0.000 1.002 156 T HN 0.054 nan 8.240 nan 0.000 0.542 157 A N 3.061 125.912 122.820 0.053 0.000 2.511 157 A HA 0.439 4.760 4.320 0.001 0.000 0.242 157 A C -0.734 176.904 177.584 0.090 0.000 1.069 157 A CA -1.171 50.901 52.037 0.058 0.000 0.763 157 A CB 0.144 19.181 19.000 0.062 0.000 1.001 157 A HN 0.164 nan 8.150 nan 0.000 0.498 158 P HA -0.254 nan 4.420 nan 0.000 0.216 158 P C 1.381 178.789 177.300 0.180 0.000 1.154 158 P CA 1.884 65.062 63.100 0.130 0.000 0.865 158 P CB 0.090 31.849 31.700 0.099 0.000 0.789 159 E N -0.491 119.804 120.200 0.159 0.000 2.208 159 E HA -0.117 4.234 4.350 0.001 0.000 0.193 159 E C 1.857 178.590 176.600 0.223 0.000 0.988 159 E CA 1.106 57.620 56.400 0.190 0.000 0.828 159 E CB -0.948 28.836 29.700 0.140 0.000 0.763 159 E HN 0.173 nan 8.360 nan 0.000 0.478 160 I N 1.509 122.197 120.570 0.197 0.000 2.286 160 I HA -0.150 4.020 4.170 0.001 0.000 0.245 160 I C 2.650 178.894 176.117 0.211 0.000 1.104 160 I CA 0.566 61.993 61.300 0.212 0.000 1.397 160 I CB -0.952 37.138 38.000 0.150 0.000 1.072 160 I HN -0.011 nan 8.210 nan 0.000 0.417 161 V N 1.408 121.434 119.914 0.187 0.000 2.427 161 V HA -0.200 3.920 4.120 0.001 0.000 0.248 161 V C 2.821 178.997 176.094 0.136 0.000 1.051 161 V CA 1.648 64.059 62.300 0.185 0.000 1.048 161 V CB -1.028 30.930 31.823 0.226 0.000 0.666 161 V HN 0.426 nan 8.190 nan 0.000 0.456 162 A N -1.360 121.539 122.820 0.131 0.000 1.902 162 A HA -0.254 4.066 4.320 0.001 0.000 0.217 162 A C 2.197 179.822 177.584 0.068 0.000 1.181 162 A CA 1.886 53.934 52.037 0.018 0.000 0.623 162 A CB -0.803 18.237 19.000 0.067 0.000 0.818 162 A HN 0.629 nan 8.150 nan 0.000 0.443 163 Y N 0.058 120.379 120.300 0.034 0.000 2.145 163 Y HA -0.201 4.350 4.550 0.001 0.000 0.286 163 Y C 2.822 178.743 175.900 0.035 0.000 1.145 163 Y CA 0.818 58.942 58.100 0.040 0.000 1.148 163 Y CB -0.142 38.366 38.460 0.079 0.000 0.981 163 Y HN 0.398 nan 8.280 nan 0.000 0.507 164 A N 0.257 123.209 122.820 0.220 0.000 1.908 164 A HA -0.268 4.052 4.320 0.001 0.000 0.218 164 A C 2.305 179.937 177.584 0.080 0.000 1.181 164 A CA 1.935 54.052 52.037 0.133 0.000 0.627 164 A CB -1.295 17.800 19.000 0.158 0.000 0.818 164 A HN 0.574 nan 8.150 nan 0.000 0.445 165 A N -0.672 122.171 122.820 0.037 0.000 1.898 165 A HA -0.097 4.224 4.320 0.001 0.000 0.216 165 A C 2.192 179.742 177.584 -0.056 0.000 1.181 165 A CA 2.012 54.021 52.037 -0.047 0.000 0.620 165 A CB -0.408 18.511 19.000 -0.135 0.000 0.819 165 A HN 0.424 nan 8.150 nan 0.000 0.442 166 R N 0.282 120.763 120.500 -0.032 0.000 2.075 166 R HA 0.028 4.368 4.340 0.001 0.000 0.232 166 R C 1.719 178.023 176.300 0.007 0.000 1.126 166 R CA 1.642 57.719 56.100 -0.039 0.000 0.963 166 R CB -0.872 29.404 30.300 -0.041 0.000 0.858 166 R HN 0.560 nan 8.270 nan 0.000 0.435 167 I N 0.260 120.874 120.570 0.074 0.000 2.226 167 I HA -0.252 3.918 4.170 0.001 0.000 0.245 167 I C 2.257 178.347 176.117 -0.045 0.000 1.100 167 I CA 1.400 62.717 61.300 0.027 0.000 1.374 167 I CB -0.393 37.635 38.000 0.046 0.000 1.057 167 I HN 0.256 nan 8.210 nan 0.000 0.413 168 A N 0.694 123.496 122.820 -0.030 0.000 1.902 168 A HA -0.218 4.103 4.320 0.001 0.000 0.217 168 A C 2.257 179.797 177.584 -0.073 0.000 1.181 168 A CA 1.620 53.626 52.037 -0.051 0.000 0.623 168 A CB -0.826 18.145 19.000 -0.048 0.000 0.818 168 A HN 0.398 nan 8.150 nan 0.000 0.443 169 L N 0.112 121.290 121.223 -0.075 0.000 2.012 169 L HA -0.171 4.169 4.340 0.001 0.000 0.210 169 L C 2.162 178.987 176.870 -0.076 0.000 1.073 169 L CA 2.489 57.281 54.840 -0.081 0.000 0.748 169 L CB -0.663 41.343 42.059 -0.088 0.000 0.891 169 L HN 0.432 nan 8.230 nan 0.000 0.431 170 E N -0.230 119.926 120.200 -0.074 0.000 2.153 170 E HA -0.171 4.179 4.350 0.001 0.000 0.194 170 E C 2.200 178.739 176.600 -0.101 0.000 0.988 170 E CA 1.430 57.784 56.400 -0.077 0.000 0.811 170 E CB -0.231 29.429 29.700 -0.067 0.000 0.746 170 E HN 0.566 nan 8.360 nan 0.000 0.466 171 L N -0.615 120.530 121.223 -0.129 0.000 2.558 171 L HA 0.111 4.452 4.340 0.001 0.000 0.225 171 L C 1.346 178.154 176.870 -0.104 0.000 1.128 171 L CA 0.543 55.292 54.840 -0.152 0.000 0.868 171 L CB 0.140 42.069 42.059 -0.217 0.000 1.006 171 L HN 0.244 nan 8.230 nan 0.000 0.454 172 G N -0.279 108.470 108.800 -0.084 0.000 2.154 172 G HA2 -0.168 3.793 3.960 0.001 0.000 0.186 172 G HA3 -0.168 3.793 3.960 0.001 0.000 0.186 172 G C 0.366 175.227 174.900 -0.065 0.000 1.000 172 G CA -0.249 44.811 45.100 -0.067 0.000 0.664 172 G HN 0.398 nan 8.290 nan 0.000 0.513 173 A N 0.265 123.041 122.820 -0.074 0.000 2.565 173 A HA 0.456 4.777 4.320 0.001 0.000 0.237 173 A C 1.194 178.716 177.584 -0.103 0.000 1.053 173 A CA 1.148 53.135 52.037 -0.085 0.000 0.755 173 A CB 0.284 19.229 19.000 -0.092 0.000 0.980 173 A HN 0.246 nan 8.150 nan 0.000 0.506 174 D N 0.559 120.883 120.400 -0.126 0.000 2.327 174 D HA 0.347 4.988 4.640 0.001 0.000 0.205 174 D C 0.631 176.762 176.300 -0.282 0.000 0.989 174 D CA 1.534 55.448 54.000 -0.142 0.000 0.873 174 D CB 0.333 41.082 40.800 -0.084 0.000 0.955 174 D HN 0.741 nan 8.370 nan 0.000 0.515 175 A N 0.446 123.022 122.820 -0.406 0.000 2.609 175 A HA 0.737 5.057 4.320 0.001 0.000 0.291 175 A C -1.156 176.215 177.584 -0.356 0.000 1.096 175 A CA -0.779 50.941 52.037 -0.528 0.000 0.684 175 A CB 1.711 19.976 19.000 -1.224 0.000 1.282 175 A HN 0.072 nan 8.150 nan 0.000 0.412 176 M N -0.089 119.333 119.600 -0.298 0.000 2.575 176 M HA 0.745 5.226 4.480 0.001 0.000 0.284 176 M C -1.216 174.927 176.300 -0.262 0.000 1.253 176 M CA -0.630 54.533 55.300 -0.228 0.000 0.861 176 M CB 2.275 34.787 32.600 -0.146 0.000 1.733 176 M HN 0.578 nan 8.290 nan 0.000 0.462 177 K N 3.317 123.523 120.400 -0.324 0.000 2.413 177 K HA 0.767 5.088 4.320 0.001 0.000 0.257 177 K C -1.658 174.857 176.600 -0.142 0.000 0.946 177 K CA -0.627 55.438 56.287 -0.370 0.000 0.823 177 K CB 1.676 33.627 32.500 -0.915 0.000 1.109 177 K HN 0.883 nan 8.250 nan 0.000 0.427 178 I N -0.457 120.159 120.570 0.076 0.000 3.074 178 I HA 0.503 4.673 4.170 0.001 0.000 0.310 178 I C -0.959 175.359 176.117 0.336 0.000 1.153 178 I CA -1.312 60.152 61.300 0.272 0.000 0.993 178 I CB 2.016 40.149 38.000 0.222 0.000 1.237 178 I HN 0.372 nan 8.210 nan 0.000 0.443 179 K N 1.855 122.449 120.400 0.324 0.000 2.237 179 K HA 0.219 4.540 4.320 0.001 0.000 0.270 179 K C -1.084 175.683 176.600 0.277 0.000 1.015 179 K CA -0.420 55.994 56.287 0.211 0.000 0.949 179 K CB 0.687 33.241 32.500 0.091 0.000 0.976 179 K HN 0.453 nan 8.250 nan 0.000 0.472 180 Y N 1.709 121.969 120.300 -0.067 0.000 2.346 180 Y HA -0.064 4.487 4.550 0.001 0.000 0.330 180 Y C 1.492 177.344 175.900 -0.080 0.000 1.178 180 Y CA -0.136 57.773 58.100 -0.317 0.000 1.331 180 Y CB 0.778 38.994 38.460 -0.408 0.000 1.253 180 Y HN 0.766 nan 8.280 nan 0.000 0.529 181 T N 0.379 114.678 114.554 -0.424 0.000 3.055 181 T HA 0.198 4.549 4.350 0.001 0.000 0.265 181 T C 1.401 175.767 174.700 -0.555 0.000 1.111 181 T CA 0.726 62.636 62.100 -0.316 0.000 1.118 181 T CB -0.368 68.451 68.868 -0.083 0.000 0.909 181 T HN 1.301 nan 8.240 nan 0.000 0.501 182 G N 1.777 109.811 108.800 -1.277 0.000 2.195 182 G HA2 -0.146 3.815 3.960 0.001 0.000 0.224 182 G HA3 -0.146 3.815 3.960 0.001 0.000 0.224 182 G C -0.313 174.260 174.900 -0.544 0.000 0.990 182 G CA 0.103 44.743 45.100 -0.767 0.000 0.639 182 G HN 0.993 nan 8.290 nan 0.000 0.514 183 D N -0.969 119.082 120.400 -0.582 0.000 2.736 183 D HA 0.431 5.071 4.640 0.001 0.000 0.223 183 D C -2.038 174.300 176.300 0.062 0.000 1.231 183 D CA -0.990 52.940 54.000 -0.117 0.000 0.818 183 D CB 2.034 42.804 40.800 -0.050 0.000 1.587 183 D HN 0.024 nan 8.370 nan 0.000 0.463 184 P HA -0.144 nan 4.420 nan 0.000 0.218 184 P C 1.309 178.740 177.300 0.218 0.000 1.149 184 P CA 1.183 64.441 63.100 0.264 0.000 0.817 184 P CB 0.534 32.339 31.700 0.176 0.000 0.785 185 K N 0.318 120.801 120.400 0.138 0.000 2.001 185 K HA -0.111 4.210 4.320 0.001 0.000 0.208 185 K C 2.171 178.856 176.600 0.142 0.000 1.048 185 K CA 2.364 58.719 56.287 0.113 0.000 0.932 185 K CB -0.648 31.889 32.500 0.062 0.000 0.715 185 K HN 0.160 nan 8.250 nan 0.000 0.437 186 T N -1.462 113.171 114.554 0.132 0.000 2.867 186 T HA -0.125 4.226 4.350 0.001 0.000 0.268 186 T C 1.768 176.622 174.700 0.256 0.000 1.057 186 T CA 0.789 62.986 62.100 0.162 0.000 1.136 186 T CB -0.461 68.466 68.868 0.099 0.000 0.874 186 T HN 0.199 nan 8.240 nan 0.000 0.466 187 F N 3.124 123.131 119.950 0.096 0.000 2.234 187 F HA 0.003 4.530 4.527 0.001 0.000 0.299 187 F C 2.669 178.555 175.800 0.142 0.000 1.087 187 F CA 0.969 59.051 58.000 0.137 0.000 1.340 187 F CB -0.478 38.669 39.000 0.245 0.000 1.031 187 F HN 0.349 nan 8.300 nan 0.000 0.500 188 S N 0.102 115.911 115.700 0.182 0.000 2.423 188 S HA -0.264 4.206 4.470 0.001 0.000 0.231 188 S C 2.182 176.833 174.600 0.084 0.000 1.014 188 S CA 0.871 59.121 58.200 0.084 0.000 0.965 188 S CB -1.597 61.682 63.200 0.132 0.000 0.785 188 S HN 0.710 nan 8.310 nan 0.000 0.495 189 W N 2.231 123.499 121.300 -0.052 0.000 2.358 189 W HA -0.113 4.548 4.660 0.001 0.000 0.303 189 W C 2.393 178.849 176.519 -0.104 0.000 1.208 189 W CA 1.136 58.445 57.345 -0.059 0.000 1.274 189 W CB -0.415 29.028 29.460 -0.029 0.000 1.138 189 W HN 0.473 nan 8.180 nan 0.000 0.515 190 A N 0.434 123.118 122.820 -0.226 0.000 1.902 190 A HA -0.192 4.129 4.320 0.001 0.000 0.217 190 A C 2.018 179.339 177.584 -0.438 0.000 1.181 190 A CA 2.173 53.974 52.037 -0.393 0.000 0.623 190 A CB -1.200 17.576 19.000 -0.372 0.000 0.818 190 A HN 0.150 nan 8.150 nan 0.000 0.443 191 V N 0.138 119.787 119.914 -0.440 0.000 2.343 191 V HA -0.280 3.840 4.120 0.001 0.000 0.247 191 V C 2.552 178.497 176.094 -0.248 0.000 1.051 191 V CA 2.485 64.588 62.300 -0.328 0.000 1.036 191 V CB -0.642 31.032 31.823 -0.249 0.000 0.654 191 V HN 0.715 nan 8.190 nan 0.000 0.451 192 K N 0.474 120.727 120.400 -0.246 0.000 2.025 192 K HA -0.150 4.170 4.320 0.001 0.000 0.207 192 K C 1.991 178.387 176.600 -0.339 0.000 1.049 192 K CA 1.850 58.002 56.287 -0.225 0.000 0.933 192 K CB -0.196 32.224 32.500 -0.133 0.000 0.714 192 K HN 0.472 nan 8.250 nan 0.000 0.438 193 V N -1.671 117.911 119.914 -0.553 0.000 2.970 193 V HA 0.068 4.188 4.120 0.001 0.000 0.260 193 V C 1.992 177.902 176.094 -0.307 0.000 1.100 193 V CA 1.402 63.391 62.300 -0.519 0.000 1.122 193 V CB -0.606 30.785 31.823 -0.720 0.000 0.721 193 V HN 0.291 nan 8.190 nan 0.000 0.483 194 A N 0.292 122.952 122.820 -0.268 0.000 2.119 194 A HA 0.385 4.706 4.320 0.001 0.000 0.217 194 A C 2.149 179.646 177.584 -0.146 0.000 1.153 194 A CA 1.565 53.490 52.037 -0.187 0.000 0.692 194 A CB -1.115 17.776 19.000 -0.182 0.000 0.799 194 A HN 1.538 nan 8.150 nan 0.000 0.458 195 G N -0.113 108.599 108.800 -0.146 0.000 2.596 195 G HA2 -0.415 3.546 3.960 0.001 0.000 0.304 195 G HA3 -0.415 3.546 3.960 0.001 0.000 0.304 195 G C 0.885 175.739 174.900 -0.078 0.000 1.189 195 G CA 0.790 45.828 45.100 -0.103 0.000 0.986 195 G HN 0.465 nan 8.290 nan 0.000 0.548 196 K N -0.011 120.352 120.400 -0.061 0.000 2.486 196 K HA 0.299 4.619 4.320 0.001 0.000 0.194 196 K C 0.716 177.288 176.600 -0.046 0.000 1.033 196 K CA 0.408 56.669 56.287 -0.042 0.000 1.004 196 K CB 0.241 32.722 32.500 -0.030 0.000 0.798 196 K HN 0.241 nan 8.250 nan 0.000 0.495 197 V N 4.465 124.337 119.914 -0.070 0.000 2.432 197 V HA 0.116 4.236 4.120 0.001 0.000 0.271 197 V C -2.056 173.982 176.094 -0.092 0.000 1.046 197 V CA -1.995 60.252 62.300 -0.087 0.000 0.945 197 V CB 0.717 32.476 31.823 -0.107 0.000 0.992 197 V HN 0.094 nan 8.190 nan 0.000 0.471 198 P HA 0.189 nan 4.420 nan 0.000 0.271 198 P C -0.763 176.478 177.300 -0.098 0.000 1.218 198 P CA -0.031 63.036 63.100 -0.056 0.000 0.780 198 P CB 1.166 32.878 31.700 0.020 0.000 0.901 199 V N 4.306 124.180 119.914 -0.067 0.000 2.417 199 V HA 0.317 4.437 4.120 0.001 0.000 0.291 199 V C 0.392 176.482 176.094 -0.007 0.000 1.024 199 V CA -0.613 61.648 62.300 -0.065 0.000 0.861 199 V CB 1.306 33.072 31.823 -0.096 0.000 0.985 199 V HN 0.365 nan 8.190 nan 0.000 0.436 200 L N 5.157 126.359 121.223 -0.035 0.000 2.307 200 L HA 0.559 4.899 4.340 0.001 0.000 0.284 200 L C 0.139 177.023 176.870 0.022 0.000 1.023 200 L CA -0.328 54.495 54.840 -0.029 0.000 0.810 200 L CB 1.610 43.602 42.059 -0.111 0.000 1.231 200 L HN 0.588 nan 8.230 nan 0.000 0.423 201 M N 2.805 122.427 119.600 0.037 0.000 2.200 201 M HA 0.127 4.607 4.480 0.001 0.000 0.355 201 M C 0.151 176.444 176.300 -0.012 0.000 1.283 201 M CA 0.281 55.591 55.300 0.017 0.000 1.124 201 M CB 1.283 33.767 32.600 -0.194 0.000 1.625 201 M HN 0.636 nan 8.290 nan 0.000 0.463 202 S N 3.439 119.167 115.700 0.046 0.000 2.510 202 S HA 0.304 4.775 4.470 0.001 0.000 0.279 202 S C 1.305 175.963 174.600 0.096 0.000 1.284 202 S CA 0.183 58.429 58.200 0.076 0.000 1.059 202 S CB 0.778 64.078 63.200 0.166 0.000 0.901 202 S HN 0.906 nan 8.310 nan 0.000 0.491 203 G N 3.541 112.418 108.800 0.127 0.000 2.408 203 G HA2 0.355 4.316 3.960 0.001 0.000 0.217 203 G HA3 0.355 4.316 3.960 0.001 0.000 0.217 203 G C 0.972 175.959 174.900 0.145 0.000 1.150 203 G CA 0.473 45.700 45.100 0.212 0.000 0.776 203 G HN 1.597 nan 8.290 nan 0.000 0.542 204 G N -0.451 108.389 108.800 0.067 0.000 2.725 204 G HA2 -0.041 3.920 3.960 0.001 0.000 0.220 204 G HA3 -0.041 3.920 3.960 0.001 0.000 0.220 204 G C -2.654 172.217 174.900 -0.049 0.000 1.357 204 G CA -0.401 44.718 45.100 0.030 0.000 0.866 204 G HN 0.413 nan 8.290 nan 0.000 0.548 205 P HA 0.260 nan 4.420 nan 0.000 0.267 205 P C 0.147 177.366 177.300 -0.134 0.000 1.200 205 P CA 0.020 63.067 63.100 -0.089 0.000 0.772 205 P CB 0.430 32.106 31.700 -0.040 0.000 0.855 206 K N 2.018 122.306 120.400 -0.186 0.000 2.491 206 K HA 0.056 4.377 4.320 0.001 0.000 0.279 206 K C 0.226 176.743 176.600 -0.139 0.000 1.026 206 K CA 0.097 56.252 56.287 -0.218 0.000 1.070 206 K CB -0.093 32.283 32.500 -0.207 0.000 0.887 206 K HN 0.546 nan 8.250 nan 0.000 0.481 207 T N 1.636 116.110 114.554 -0.134 0.000 2.828 207 T HA 0.130 4.481 4.350 0.001 0.000 0.290 207 T C 0.994 175.653 174.700 -0.068 0.000 1.019 207 T CA -0.512 61.557 62.100 -0.050 0.000 1.031 207 T CB 1.108 69.996 68.868 0.033 0.000 1.001 207 T HN 0.611 nan 8.240 nan 0.000 0.531 208 K N 0.418 120.796 120.400 -0.036 0.000 2.057 208 K HA -0.006 4.314 4.320 0.001 0.000 0.207 208 K C 1.220 177.787 176.600 -0.054 0.000 1.049 208 K CA 1.460 57.723 56.287 -0.040 0.000 0.931 208 K CB -0.281 32.207 32.500 -0.019 0.000 0.714 208 K HN 0.892 nan 8.250 nan 0.000 0.440 209 T N -2.598 111.929 114.554 -0.045 0.000 2.924 209 T HA 0.251 4.602 4.350 0.001 0.000 0.291 209 T C 0.615 175.264 174.700 -0.085 0.000 1.045 209 T CA -0.953 61.110 62.100 -0.062 0.000 1.015 209 T CB 2.217 71.070 68.868 -0.024 0.000 1.103 209 T HN -0.006 nan 8.240 nan 0.000 0.496 210 E N 0.144 120.247 120.200 -0.161 0.000 2.110 210 E HA -0.174 4.176 4.350 0.001 0.000 0.193 210 E C 1.729 178.382 176.600 0.089 0.000 0.988 210 E CA 1.187 57.440 56.400 -0.244 0.000 0.804 210 E CB -0.018 29.441 29.700 -0.401 0.000 0.745 210 E HN 0.820 nan 8.360 nan 0.000 0.458 211 E N 1.455 121.697 120.200 0.071 0.000 2.118 211 E HA -0.209 4.141 4.350 0.001 0.000 0.195 211 E C 1.383 178.040 176.600 0.095 0.000 0.992 211 E CA 1.476 57.932 56.400 0.095 0.000 0.804 211 E CB -0.075 29.657 29.700 0.053 0.000 0.741 211 E HN 0.147 nan 8.360 nan 0.000 0.458 212 D N -0.716 119.737 120.400 0.088 0.000 2.144 212 D HA -0.148 4.493 4.640 0.001 0.000 0.199 212 D C 1.559 177.945 176.300 0.143 0.000 0.984 212 D CA 0.831 54.887 54.000 0.093 0.000 0.834 212 D CB -0.364 40.483 40.800 0.079 0.000 0.955 212 D HN 0.256 nan 8.370 nan 0.000 0.465 213 F N 1.053 121.030 119.950 0.044 0.000 2.187 213 F HA 0.032 4.559 4.527 0.001 0.000 0.295 213 F C 2.111 177.954 175.800 0.071 0.000 1.091 213 F CA 0.649 58.692 58.000 0.072 0.000 1.308 213 F CB -0.264 38.829 39.000 0.156 0.000 1.030 213 F HN -0.140 nan 8.300 nan 0.000 0.487 214 L N -0.050 121.243 121.223 0.117 0.000 2.079 214 L HA -0.261 4.080 4.340 0.001 0.000 0.210 214 L C 2.360 179.145 176.870 -0.142 0.000 1.081 214 L CA 1.578 56.390 54.840 -0.046 0.000 0.752 214 L CB -0.644 41.463 42.059 0.080 0.000 0.896 214 L HN 0.067 nan 8.230 nan 0.000 0.433 215 K N -0.460 119.897 120.400 -0.073 0.000 2.057 215 K HA -0.176 4.144 4.320 0.001 0.000 0.206 215 K C 2.210 178.728 176.600 -0.136 0.000 1.050 215 K CA 1.162 57.407 56.287 -0.070 0.000 0.935 215 K CB -0.054 32.443 32.500 -0.006 0.000 0.715 215 K HN 0.295 nan 8.250 nan 0.000 0.439 216 Q N 0.060 119.741 119.800 -0.199 0.000 2.061 216 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 216 Q C 2.038 177.651 176.000 -0.645 0.000 0.984 216 Q CA 1.534 57.123 55.803 -0.356 0.000 0.846 216 Q CB -0.002 28.539 28.738 -0.327 0.000 0.902 216 Q HN 0.105 nan 8.270 nan 0.000 0.421 217 V N 0.756 120.277 119.914 -0.654 0.000 2.515 217 V HA -0.233 3.888 4.120 0.001 0.000 0.250 217 V C 1.930 177.793 176.094 -0.385 0.000 1.058 217 V CA 1.672 63.609 62.300 -0.606 0.000 1.064 217 V CB -0.423 31.011 31.823 -0.649 0.000 0.675 217 V HN 0.349 nan 8.190 nan 0.000 0.461 218 E N 0.342 120.372 120.200 -0.283 0.000 2.047 218 E HA -0.154 4.197 4.350 0.001 0.000 0.191 218 E C 2.323 178.843 176.600 -0.133 0.000 0.987 218 E CA 1.268 57.568 56.400 -0.167 0.000 0.799 218 E CB -0.432 29.204 29.700 -0.106 0.000 0.752 218 E HN 0.602 nan 8.360 nan 0.000 0.449 219 G N 0.024 108.743 108.800 -0.136 0.000 2.443 219 G HA2 -0.185 3.776 3.960 0.001 0.000 0.219 219 G HA3 -0.185 3.776 3.960 0.001 0.000 0.219 219 G C 1.613 176.481 174.900 -0.054 0.000 1.131 219 G CA 0.498 45.579 45.100 -0.031 0.000 0.775 219 G HN 0.151 nan 8.290 nan 0.000 0.547 220 V N 0.873 120.604 119.914 -0.306 0.000 2.307 220 V HA -0.103 4.018 4.120 0.001 0.000 0.245 220 V C 2.884 178.970 176.094 -0.014 0.000 1.045 220 V CA 1.400 63.549 62.300 -0.251 0.000 1.024 220 V CB -0.302 31.212 31.823 -0.516 0.000 0.651 220 V HN 0.361 nan 8.190 nan 0.000 0.449 221 L N -0.571 120.602 121.223 -0.084 0.000 2.093 221 L HA -0.157 4.183 4.340 0.001 0.000 0.208 221 L C 2.480 179.354 176.870 0.007 0.000 1.085 221 L CA 1.496 56.312 54.840 -0.040 0.000 0.755 221 L CB -0.613 41.397 42.059 -0.081 0.000 0.904 221 L HN 0.383 nan 8.230 nan 0.000 0.435 222 E N 0.356 120.565 120.200 0.014 0.000 2.150 222 E HA -0.157 4.193 4.350 0.001 0.000 0.193 222 E C 2.185 178.831 176.600 0.077 0.000 0.985 222 E CA 0.974 57.397 56.400 0.039 0.000 0.814 222 E CB -0.084 29.640 29.700 0.040 0.000 0.752 222 E HN 0.470 nan 8.360 nan 0.000 0.466 223 A N 0.165 123.064 122.820 0.132 0.000 2.168 223 A HA 0.128 4.448 4.320 0.001 0.000 0.215 223 A C 1.753 179.400 177.584 0.106 0.000 1.152 223 A CA 1.042 53.185 52.037 0.178 0.000 0.716 223 A CB -0.299 18.930 19.000 0.381 0.000 0.794 223 A HN 0.357 nan 8.150 nan 0.000 0.465 224 G N -2.442 106.405 108.800 0.078 0.000 2.144 224 G HA2 0.152 4.113 3.960 0.001 0.000 0.218 224 G HA3 0.152 4.113 3.960 0.001 0.000 0.218 224 G C 0.384 175.302 174.900 0.031 0.000 0.988 224 G CA 0.233 45.356 45.100 0.039 0.000 0.659 224 G HN 1.495 nan 8.290 nan 0.000 0.522 225 A N -0.529 122.333 122.820 0.070 0.000 2.366 225 A HA 0.721 5.041 4.320 0.001 0.000 0.249 225 A C 1.531 179.136 177.584 0.035 0.000 1.084 225 A CA 0.594 52.672 52.037 0.069 0.000 0.794 225 A CB 0.459 19.579 19.000 0.199 0.000 1.034 225 A HN 1.209 nan 8.150 nan 0.000 0.491 226 L N 0.790 122.032 121.223 0.032 0.000 2.156 226 L HA 0.321 4.662 4.340 0.001 0.000 0.208 226 L C 1.097 177.974 176.870 0.012 0.000 1.095 226 L CA 2.479 57.343 54.840 0.040 0.000 0.770 226 L CB -0.434 41.673 42.059 0.080 0.000 0.914 226 L HN 1.218 nan 8.230 nan 0.000 0.439 227 G N -1.199 107.592 108.800 -0.014 0.000 2.441 227 G HA2 0.199 4.160 3.960 0.001 0.000 0.222 227 G HA3 0.199 4.160 3.960 0.001 0.000 0.222 227 G C -1.426 173.416 174.900 -0.097 0.000 1.254 227 G CA -0.217 44.834 45.100 -0.081 0.000 0.959 227 G HN 0.433 nan 8.290 nan 0.000 0.474 228 I N -2.500 117.989 120.570 -0.135 0.000 2.730 228 I HA 0.880 5.050 4.170 0.001 0.000 0.298 228 I C -0.242 175.812 176.117 -0.105 0.000 1.089 228 I CA -1.346 59.879 61.300 -0.126 0.000 1.041 228 I CB 2.414 40.319 38.000 -0.158 0.000 1.235 228 I HN 1.170 nan 8.210 nan 0.000 0.423 229 A N 5.446 128.221 122.820 -0.074 0.000 2.328 229 A HA 0.675 4.995 4.320 0.001 0.000 0.318 229 A C -0.912 176.694 177.584 0.036 0.000 1.347 229 A CA -0.619 51.389 52.037 -0.048 0.000 0.842 229 A CB 0.976 19.889 19.000 -0.144 0.000 1.148 229 A HN 0.727 nan 8.150 nan 0.000 0.499 230 V N 3.215 123.165 119.914 0.061 0.000 2.555 230 V HA 0.817 4.938 4.120 0.001 0.000 0.302 230 V C 0.603 176.771 176.094 0.123 0.000 1.038 230 V CA 0.597 62.948 62.300 0.085 0.000 0.887 230 V CB 1.737 33.612 31.823 0.086 0.000 0.991 230 V HN 0.981 nan 8.190 nan 0.000 0.434 231 G N 4.828 113.642 108.800 0.023 0.000 2.446 231 G HA2 0.123 4.084 3.960 0.001 0.000 0.200 231 G HA3 0.123 4.084 3.960 0.001 0.000 0.200 231 G C 1.054 175.273 174.900 -1.135 0.000 1.707 231 G CA -0.007 45.021 45.100 -0.119 0.000 0.697 231 G HN 0.617 nan 8.290 nan 0.000 0.675 232 R N 0.669 120.488 120.500 -1.135 0.000 2.081 232 R HA 0.003 4.343 4.340 0.001 0.000 0.235 232 R C 2.118 177.951 176.300 -0.779 0.000 1.131 232 R CA 1.281 56.615 56.100 -1.276 0.000 0.960 232 R CB -0.190 29.655 30.300 -0.759 0.000 0.856 232 R HN 0.218 nan 8.270 nan 0.000 0.436 233 N N 0.155 118.480 118.700 -0.624 0.000 2.520 233 N HA -0.087 4.654 4.740 0.001 0.000 0.185 233 N C 1.282 176.629 175.510 -0.272 0.000 1.068 233 N CA 0.797 53.486 53.050 -0.601 0.000 0.911 233 N CB 0.383 38.113 38.487 -1.262 0.000 0.961 233 N HN 0.083 nan 8.380 nan 0.000 0.446 234 V N -0.056 119.732 119.914 -0.209 0.000 2.635 234 V HA 0.003 4.123 4.120 0.001 0.000 0.233 234 V C 1.934 178.081 176.094 0.089 0.000 1.097 234 V CA 0.615 62.962 62.300 0.078 0.000 1.134 234 V CB -0.521 31.425 31.823 0.205 0.000 0.841 234 V HN 0.436 nan 8.190 nan 0.000 0.496 235 W N -0.189 121.191 121.300 0.134 0.000 2.937 235 W HA 0.092 4.753 4.660 0.001 0.000 0.245 235 W C 1.453 178.063 176.519 0.151 0.000 1.306 235 W CA 0.026 57.474 57.345 0.172 0.000 1.470 235 W CB -0.468 29.112 29.460 0.200 0.000 1.132 235 W HN 0.315 nan 8.180 nan 0.000 0.675 236 Q N 1.089 120.954 119.800 0.108 0.000 2.451 236 Q HA 0.069 4.409 4.340 0.001 0.000 0.206 236 Q C 0.518 176.564 176.000 0.077 0.000 0.947 236 Q CA 0.463 56.342 55.803 0.126 0.000 0.937 236 Q CB 0.180 28.847 28.738 -0.118 0.000 1.025 236 Q HN 0.219 nan 8.270 nan 0.000 0.511 237 R N -0.046 120.492 120.500 0.062 0.000 2.404 237 R HA 0.278 4.618 4.340 0.001 0.000 0.291 237 R C 0.790 177.147 176.300 0.095 0.000 1.025 237 R CA -0.367 55.751 56.100 0.030 0.000 0.991 237 R CB 0.850 31.136 30.300 -0.025 0.000 1.053 237 R HN 0.054 nan 8.270 nan 0.000 0.479 238 R N 1.111 121.645 120.500 0.058 0.000 2.189 238 R HA -0.083 4.258 4.340 0.001 0.000 0.218 238 R C 0.334 176.685 176.300 0.084 0.000 1.074 238 R CA 1.077 57.217 56.100 0.067 0.000 0.991 238 R CB 0.071 30.392 30.300 0.034 0.000 0.883 238 R HN 0.661 nan 8.270 nan 0.000 0.457 239 D N 0.200 120.646 120.400 0.076 0.000 2.881 239 D HA 0.089 4.730 4.640 0.001 0.000 0.240 239 D C 0.933 177.324 176.300 0.151 0.000 1.249 239 D CA -0.017 54.042 54.000 0.098 0.000 0.839 239 D CB 0.451 41.295 40.800 0.075 0.000 1.042 239 D HN -0.001 nan 8.370 nan 0.000 0.475 240 A N 0.505 123.432 122.820 0.179 0.000 1.908 240 A HA -0.179 4.141 4.320 0.001 0.000 0.218 240 A C 1.967 179.649 177.584 0.164 0.000 1.181 240 A CA 1.133 53.298 52.037 0.215 0.000 0.627 240 A CB -0.528 18.637 19.000 0.276 0.000 0.818 240 A HN 0.399 nan 8.150 nan 0.000 0.445 241 L N -0.205 121.081 121.223 0.105 0.000 2.056 241 L HA -0.077 4.264 4.340 0.001 0.000 0.207 241 L C 2.276 179.172 176.870 0.044 0.000 1.078 241 L CA 2.593 57.446 54.840 0.022 0.000 0.749 241 L CB -0.612 41.448 42.059 0.002 0.000 0.901 241 L HN 0.453 nan 8.230 nan 0.000 0.433 242 K N -1.374 119.081 120.400 0.092 0.000 2.032 242 K HA -0.262 4.059 4.320 0.001 0.000 0.209 242 K C 2.211 178.908 176.600 0.162 0.000 1.048 242 K CA 1.977 58.328 56.287 0.106 0.000 0.927 242 K CB -0.443 32.125 32.500 0.113 0.000 0.712 242 K HN 0.308 nan 8.250 nan 0.000 0.441 243 F N 1.257 121.240 119.950 0.054 0.000 2.186 243 F HA -0.040 4.487 4.527 0.001 0.000 0.299 243 F C 1.986 177.859 175.800 0.122 0.000 1.090 243 F CA 1.059 59.106 58.000 0.078 0.000 1.307 243 F CB -0.521 38.520 39.000 0.069 0.000 1.019 243 F HN 0.104 nan 8.300 nan 0.000 0.489 244 A N 0.666 123.523 122.820 0.062 0.000 1.902 244 A HA -0.181 4.140 4.320 0.001 0.000 0.217 244 A C 2.393 179.997 177.584 0.034 0.000 1.181 244 A CA 1.541 53.617 52.037 0.066 0.000 0.623 244 A CB -0.613 18.338 19.000 -0.082 0.000 0.818 244 A HN 0.392 nan 8.150 nan 0.000 0.443 245 R N -0.692 119.797 120.500 -0.018 0.000 2.148 245 R HA 0.004 4.344 4.340 0.001 0.000 0.223 245 R C 2.375 178.680 176.300 0.009 0.000 1.088 245 R CA 1.022 57.127 56.100 0.008 0.000 0.985 245 R CB -0.414 29.886 30.300 -0.000 0.000 0.880 245 R HN 0.524 nan 8.270 nan 0.000 0.451 246 A N 1.270 124.065 122.820 -0.041 0.000 1.930 246 A HA -0.072 4.248 4.320 0.001 0.000 0.217 246 A C 2.186 179.681 177.584 -0.150 0.000 1.175 246 A CA 0.854 52.849 52.037 -0.070 0.000 0.627 246 A CB -0.364 18.615 19.000 -0.035 0.000 0.815 246 A HN 0.148 nan 8.150 nan 0.000 0.443 247 L N -0.785 120.286 121.223 -0.253 0.000 2.056 247 L HA -0.186 4.154 4.340 0.001 0.000 0.207 247 L C 3.114 179.894 176.870 -0.150 0.000 1.078 247 L CA 1.019 55.713 54.840 -0.243 0.000 0.749 247 L CB -0.480 41.439 42.059 -0.233 0.000 0.901 247 L HN 0.443 nan 8.230 nan 0.000 0.433 248 A N -0.053 122.789 122.820 0.036 0.000 1.883 248 A HA -0.287 4.033 4.320 0.001 0.000 0.217 248 A C 2.156 179.775 177.584 0.059 0.000 1.186 248 A CA 2.026 54.127 52.037 0.107 0.000 0.624 248 A CB -0.538 18.694 19.000 0.388 0.000 0.822 248 A HN 0.424 nan 8.150 nan 0.000 0.444 249 E N -0.370 119.859 120.200 0.049 0.000 2.058 249 E HA -0.205 4.146 4.350 0.001 0.000 0.194 249 E C 1.803 178.393 176.600 -0.018 0.000 0.997 249 E CA 1.563 57.986 56.400 0.038 0.000 0.801 249 E CB -0.358 29.354 29.700 0.021 0.000 0.746 249 E HN 0.450 nan 8.360 nan 0.000 0.450 250 L N -0.419 120.755 121.223 -0.082 0.000 2.027 250 L HA -0.082 4.259 4.340 0.001 0.000 0.206 250 L C 2.234 179.009 176.870 -0.158 0.000 1.074 250 L CA 1.518 56.291 54.840 -0.112 0.000 0.745 250 L CB -0.582 41.392 42.059 -0.143 0.000 0.898 250 L HN 0.135 nan 8.230 nan 0.000 0.433 251 V N -0.975 118.771 119.914 -0.281 0.000 2.323 251 V HA -0.257 3.864 4.120 0.001 0.000 0.244 251 V C 2.278 178.183 176.094 -0.315 0.000 1.041 251 V CA 1.760 63.829 62.300 -0.385 0.000 1.025 251 V CB -0.785 30.671 31.823 -0.613 0.000 0.656 251 V HN 0.406 nan 8.190 nan 0.000 0.451 252 Y N 0.697 120.983 120.300 -0.023 0.000 2.153 252 Y HA 0.443 4.993 4.550 0.001 0.000 0.289 252 Y C 1.357 177.251 175.900 -0.010 0.000 1.119 252 Y CA 0.675 58.769 58.100 -0.010 0.000 1.116 252 Y CB -0.668 37.794 38.460 0.004 0.000 1.004 252 Y HN 0.330 nan 8.280 nan 0.000 0.501 253 G N 0.000 108.887 108.800 0.145 0.000 5.446 253 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 253 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 253 G CA 0.000 nan 45.100 nan 0.000 0.502 253 G HN 0.000 nan 8.290 nan 0.000 0.925